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

• ChemBase编号: 334211
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: N(C(C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)Cc1ccccc1)(Cc1cnccc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H35N3O2/c1-31(21-25-9-6-16-30-20-25)28(19-23-7-4-3-5-8-23)26-14-17-32(18-15-26)22-24-10-12-27(13-11-24)29(33)34-2/h3-13,16,20,26,28H,14-15,17-19,21-22H2,1-2H3
• InChIKey: NMYPJEAGZYOECS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.486584
• LogD (pH = 7.4): 1.2626961
• Log P: 4.9852285
• 摩尔折射率: 138.3886 cm^3
• 极化性: 53.732773 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9