2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 687648
• 分子式: C19H20F2N2O
• 平均质量: 330.3717064
• 单一同位素质量: 330.15436971
• SMILES: N1(C(=O)c2ncccc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1ccccn1)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N2O/c20-16-9-8-14(12-17(16)21)6-7-15-4-3-11-23(13-15)19(24)18-5-1-2-10-22-18/h1-2,5,8-10,12,15H,3-4,6-7,11,13H2
• InChIKey: PVLPAPDYEPXMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• LogD (pH = 7.4): 3.9631002
• Log P: 3.9631002
• 摩尔折射率: 88.7443 cm^3
• 极化性: 33.29375 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9630847

Provided by Chembridge

• Log P: 3.38
• LOG S: -5.61
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0