3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 855722
• Molecular Formular: C35H46N4O2
• Molecular Mass: 554.76534
• Monoisotopic Mass: 554.36207673
• SMILES: N1(C(=O)CC[C@@H]2[C@@H](CCN(C2)CC(c2ccccc2)c2ccccc2)N(C)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H46N4O2/c1-36(2)32-20-21-37(27-31(28-12-6-4-7-13-28)29-14-8-5-9-15-29)26-30(32)18-19-35(40)39-24-22-38(23-25-39)33-16-10-11-17-34(33)41-3/h4-17,30-32H,18-27H2,1-3H3/t30-,32+/m0/s1
• InChIKey: OZQSGMPTXTXKBE-XDFJSJKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• Synonyms: (3S*,4R*)-1-(2,2-diphenylethyl)-3-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-3-oxopropyl}-N,N-dimethyl-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9514384
• LogD (pH = 7.4): 1.3864363
• Log P: 4.998084
• Molar Refractivity: 169.2846 cm^3
• Polarizability: 65.411606 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -3.98
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 8