N-[2-(2-chlorophenyl)ethyl]-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide

• ChemBase ID: 336336
• Molecular Formular: C31H45ClN4O2
• Molecular Mass: 541.1676
• Monoisotopic Mass: 540.32310438
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)NCCc2c(Cl)cccc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCCc1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C31H45ClN4O2/c1-24(2)22-34-17-15-28(35-18-20-36(21-19-35)29-10-6-7-11-30(29)38-3)26(23-34)12-13-31(37)33-16-14-25-8-4-5-9-27(25)32/h4-11,24,26,28H,12-23H2,1-3H3,(H,33,37)/t26-,28+/m0/s1
• InChIKey: YUCBQNPGANCDJS-XTEPFMGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-3-{(3S*,4R*)-1-isobutyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.468656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4401883
• LogD (pH = 7.4): 2.594182
• Log P: 5.123979
• Molar Refractivity: 158.3703 cm^3
• Polarizability: 61.401836 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.19
• LOG S: -5.5
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9