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

• ChemBase编号: 386082
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: C(=O)(c1c(F)cccc1)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)c1ccccc1F
• InChI: InChI=1S/C28H30FN3O3/c1-31(27(33)22-8-6-14-30-19-22)26(18-20-7-5-9-23(17-20)35-2)21-12-15-32(16-13-21)28(34)24-10-3-4-11-25(24)29/h3-11,14,17,19,21,26H,12-13,15-16,18H2,1-2H3
• InChIKey: CMCSICSVFNCVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• 别名: N-[1-[1-(2-fluorobenzoyl)-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): 3.6750298
• LogD (pH = 7.4): 3.679911
• Log P: 3.6799736
• 摩尔折射率: 133.7011 cm^3
• 极化性: 50.466938 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: -4.76
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6