6-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 381993
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCCC(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C21H26FN3O/c1-24(2)21(26)18-11-12-20(23-14-18)25-13-5-6-16(15-25)9-10-17-7-3-4-8-19(17)22/h3-4,7-8,11-12,14,16H,5-6,9-10,13,15H2,1-2H3
• InChIKey: XNEUHNXIANLADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{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): 4.049582
• LogD (pH = 7.4): 4.1358223
• Log P: 4.137049
• 摩尔折射率: 103.642 cm^3
• 极化性: 38.418987 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: 3.41
• LOG S: -4.7
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5