2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 514286
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: c1(c(N2CC(CCc3c(cc(cc3)F)F)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C21H25F2N3O/c1-25(2)21(27)18-6-3-11-24-20(18)26-12-4-5-15(14-26)7-8-16-9-10-17(22)13-19(16)23/h3,6,9-11,13,15H,4-5,7-8,12,14H2,1-2H3
• InChIKey: FEIQQGSVSXMSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-{3-[2-(2,4-difluorophenyl)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): 4.136518
• LogD (pH = 7.4): 4.2775927
• Log P: 4.2797513
• 摩尔折射率: 103.8584 cm^3
• 极化性: 38.11461 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: 3.0
• LOG S: -4.49
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5