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

• ChemBase编号: 508215
• 分子式: C18H18F2N2O
• 平均质量: 316.3451264
• 单一同位素质量: 316.13871965
• SMILES: c1(c(c(F)ccc1)F)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H18F2N2O/c19-15-7-3-5-13(17(15)20)11-22-10-4-6-14(12-22)18(23)16-8-1-2-9-21-16/h1-3,5,7-9,14H,4,6,10-12H2
• InChIKey: DYFKPCBWAZNDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]piperidine-3-carbonyl}pyridine
• 别名: [1-(2,3-difluorobenzyl)piperidin-3-yl](pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.3834505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1168883
• LogD (pH = 7.4): 3.2706783
• Log P: 3.3514814
• 摩尔折射率: 84.5496 cm^3
• 极化性: 32.098976 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.02
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4