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

• ChemBase编号: 519256
• 分子式: C19H20F2N2O
• 平均质量: 330.3717064
• 单一同位素质量: 330.15436971
• SMILES: N1(C(=O)c2ccncc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1ccncc1)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N2O/c20-17-6-5-14(12-18(17)21)3-4-15-2-1-11-23(13-15)19(24)16-7-9-22-10-8-16/h5-10,12,15H,1-4,11,13H2
• InChIKey: UUKVRLQRJDSWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 4-({3-[2-(3,4-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): 3.5743809
• LogD (pH = 7.4): 3.5772138
• Log P: 3.57725
• 摩尔折射率: 89.1163 cm^3
• 极化性: 33.288338 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: 3.38
• LOG S: -4.9
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4