methyl 3-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 550286
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-31(21-23-11-15-30-16-12-23)27(19-22-7-4-3-5-8-22)24-13-17-32(18-14-24)28(33)25-9-6-10-26(20-25)29(34)35-2/h3-12,15-16,20,24,27H,13-14,17-19,21H2,1-2H3
• InChIKey: GORLCSMTDUMSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidine-1-carbonyl)benzoate
• 别名: methyl 3-[(4-{1-[methyl(4-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92640495
• LogD (pH = 7.4): 2.1155229
• Log P: 4.341824
• 摩尔折射率: 138.7177 cm^3
• 极化性: 53.16475 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.82
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8