2-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methylpyridine

• ChemBase编号: 757258
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H22F2N2O/c1-14-5-2-9-19(23-14)20(25)24-12-4-6-15(13-24)10-11-16-17(21)7-3-8-18(16)22/h2-3,5,7-9,15H,4,6,10-13H2,1H3
• InChIKey: HHCDGDYZBBZMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methylpyridine
• IUPAC传统名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methylpyridine
• 别名: 2-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.094383
• LogD (pH = 7.4): 4.0944695
• Log P: 4.0944705
• 摩尔折射率: 93.3358 cm^3
• 极化性: 35.057972 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.81
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4