3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methoxypyridine

• ChemBase编号: 594693
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N1CC(CCc2ccc(F)cc2)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c1-25-19-18(5-2-12-22-19)20(24)23-13-3-4-16(14-23)7-6-15-8-10-17(21)11-9-15/h2,5,8-12,16H,3-4,6-7,13-14H2,1H3
• InChIKey: IEOJZTZUPUFRDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8712704
• LogD (pH = 7.4): 3.8713334
• Log P: 3.8713343
• 摩尔折射率: 95.6766 cm^3
• 极化性: 36.129772 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.9
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5