N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 383334
• 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)C2CCCCC2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C28H37N3O3/c1-30(27(32)24-11-7-15-29-20-24)26(19-21-8-6-12-25(18-21)34-2)22-13-16-31(17-14-22)28(33)23-9-4-3-5-10-23/h6-8,11-12,15,18,20,22-23,26H,3-5,9-10,13-14,16-17,19H2,1-2H3
• InChIKey: FPWUBSLMTIYIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-[1-[1-(cyclohexylcarbonyl)-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): 3.7916543
• LogD (pH = 7.4): 3.7965367
• Log P: 3.7965994
• 摩尔折射率: 134.0164 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6