N-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 357288
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: C(=O)(c1c(ccc(c1)C)C)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C30H35N3O3/c1-21-10-11-22(2)27(17-21)30(35)33-15-12-24(13-16-33)28(19-23-7-5-9-26(18-23)36-4)32(3)29(34)25-8-6-14-31-20-25/h5-11,14,17-18,20,24,28H,12-13,15-16,19H2,1-4H3
• InChIKey: DOLGCCRNIBRBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• 别名: N-[1-[1-(2,5-dimethylbenzoyl)-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): 4.5591702
• LogD (pH = 7.4): 4.5640516
• Log P: 4.5641146
• 摩尔折射率: 143.5671 cm^3
• 极化性: 54.33446 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: 3.39
• LOG S: -4.61
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6