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

• ChemBase编号: 315367
• 分子式: C28H29F2N3O3
• 平均质量: 493.5449664
• 单一同位素质量: 493.21769824
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2cc(c(cc2)F)F)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C28H29F2N3O3/c1-32(27(34)22-6-4-12-31-18-22)26(16-19-5-3-7-23(15-19)36-2)20-10-13-33(14-11-20)28(35)21-8-9-24(29)25(30)17-21/h3-9,12,15,17-18,20,26H,10-11,13-14,16H2,1-2H3
• InChIKey: ZODWBHUBXADLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• 别名: N-[1-[1-(3,4-difluorobenzoyl)-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): 3.8177316
• LogD (pH = 7.4): 3.8226128
• Log P: 3.8226755
• 摩尔折射率: 133.9175 cm^3
• 极化性: 50.16036 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: 2.71
• LOG S: -5.2
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6