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

• ChemBase编号: 362251
• 分子式: C19H20F2N2O
• 平均质量: 330.3717064
• 单一同位素质量: 330.15436971
• SMILES: N1(C(=O)c2cnccc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1cccnc1)F
• InChI: InChI=1S/C19H20F2N2O/c20-17-6-1-7-18(21)16(17)9-8-14-4-3-11-23(13-14)19(24)15-5-2-10-22-12-15/h1-2,5-7,10,12,14H,3-4,8-9,11,13H2
• InChIKey: CWXJNIVAHYORFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5723047
• LogD (pH = 7.4): 3.5771873
• Log P: 3.57725
• 摩尔折射率: 89.1163 cm^3
• 极化性: 33.29415 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: 3.45
• LOG S: -4.54
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4