3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

• ChemBase ID: 331175
• Molecular Formular: C30H44N4O3
• Molecular Mass: 508.69536
• Monoisotopic Mass: 508.34134129
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCc2cc(c(cc2)OC)OC)CCN(CC1)C
• Canonical SMILES: COc1cc(CCNC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)C)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C30H44N4O3/c1-32-17-19-34(20-18-32)27-14-16-33(22-25-7-5-4-6-8-25)23-26(27)10-12-30(35)31-15-13-24-9-11-28(36-2)29(21-24)37-3/h4-9,11,21,26-27H,10,12-20,22-23H2,1-3H3,(H,31,35)/t26-,27+/m0/s1
• InChIKey: XANMSHLZUJDIKO-RRPNLBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
• Synonyms: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.711178
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6662626
• LogD (pH = 7.4): 0.52111113
• Log P: 2.9513125
• Molar Refractivity: 150.3986 cm^3
• Polarizability: 58.76467 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -2.43
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 9