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

• ChemBase编号: 367236
• 分子式: C30H41N3O3
• 平均质量: 491.66484
• 单一同位素质量: 491.31479219
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CCC2CCCCC2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C30H41N3O3/c1-32(30(35)26-11-7-17-31-22-26)28(21-24-10-6-12-27(20-24)36-2)25-15-18-33(19-16-25)29(34)14-13-23-8-4-3-5-9-23/h6-7,10-12,17,20,22-23,25,28H,3-5,8-9,13-16,18-19,21H2,1-2H3
• InChIKey: GRPQXKJEXIBDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• 别名: N-[1-[1-(3-cyclohexylpropanoyl)-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): 4.424825
• LogD (pH = 7.4): 4.429707
• Log P: 4.4297695
• 摩尔折射率: 143.1925 cm^3
• 极化性: 55.43239 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.46
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8