N-[2-(3-methoxyphenyl)-1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 412171
• 分子式: C32H35N3O2
• 平均质量: 493.6392
• 单一同位素质量: 493.27292738
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2c3c(ccc2)cccc3)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C32H35N3O2/c1-34(32(36)30-15-5-6-18-33-30)31(22-24-9-7-13-28(21-24)37-2)26-16-19-35(20-17-26)23-27-12-8-11-25-10-3-4-14-29(25)27/h3-15,18,21,26,31H,16-17,19-20,22-23H2,1-2H3
• InChIKey: WMXMFUGGJHJQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(1-naphthylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1917105
• LogD (pH = 7.4): 3.53492
• Log P: 5.556003
• 摩尔折射率: 149.2338 cm^3
• 极化性: 58.925564 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.2
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7