2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 431103
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1(c(N2CC(CCc3c(F)cccc3)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1cccnc1N1CCCC(C1)CCc1ccccc1F)N(C)C
• InChI: InChI=1S/C21H26FN3O/c1-24(2)21(26)18-9-5-13-23-20(18)25-14-6-7-16(15-25)11-12-17-8-3-4-10-19(17)22/h3-5,8-10,13,16H,6-7,11-12,14-15H2,1-2H3
• InChIKey: BARVDCXPWBKNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9938164
• LogD (pH = 7.4): 4.1348906
• Log P: 4.137049
• 摩尔折射率: 103.642 cm^3
• 极化性: 38.420765 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5