[(4-{[1-(3-chlorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(2-phenylethyl)amine

• ChemBase编号: 675398
• 分子式: C29H33ClN2O2
• 平均质量: 477.03752
• 单一同位素质量: 476.22305599
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(COc2ccc(CN(CCc3ccccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccc(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C29H33ClN2O2/c1-31(18-16-23-7-3-2-4-8-23)20-24-12-14-28(15-13-24)34-22-25-9-6-17-32(21-25)29(33)26-10-5-11-27(30)19-26/h2-5,7-8,10-15,19,25H,6,9,16-18,20-22H2,1H3
• InChIKey: CIVPDXIEMOXDMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(3-chlorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(2-phenylethyl)amine
• IUPAC传统名: [(4-{[1-(3-chlorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(2-phenylethyl)amine
• 别名: (4-{[1-(3-chlorobenzoyl)-3-piperidinyl]methoxy}benzyl)methyl(2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6374888
• LogD (pH = 7.4): 4.02229
• Log P: 5.984183
• 摩尔折射率: 140.3483 cm^3
• 极化性: 54.032284 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.87
• LOG S: -6.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9