N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 347602
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CC2CCCC2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C28H37N3O3/c1-30(28(33)24-10-6-14-29-20-24)26(18-22-9-5-11-25(17-22)34-2)23-12-15-31(16-13-23)27(32)19-21-7-3-4-8-21/h5-6,9-11,14,17,20-21,23,26H,3-4,7-8,12-13,15-16,18-19H2,1-2H3
• InChIKey: PNWFNVCWXOTPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• 别名: N-[1-[1-(cyclopentylacetyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5356877
• LogD (pH = 7.4): 3.5405695
• Log P: 3.5406322
• 摩尔折射率: 133.9905 cm^3
• 极化性: 51.74811 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.42
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7