2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(piperidine-1-carbonyl)pyridine

• ChemBase编号: 766234
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: c1(c(N2CC(CCc3cc(F)ccc3)CCC2)nccc1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C24H30FN3O/c25-21-9-4-7-19(17-21)11-12-20-8-6-16-28(18-20)23-22(10-5-13-26-23)24(29)27-14-2-1-3-15-27/h4-5,7,9-10,13,17,20H,1-3,6,8,11-12,14-16,18H2
• InChIKey: JWZQSHLBIYSXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(piperidine-1-carbonyl)pyridine
• 别名: 2-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-3-(1-piperidinylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8449717
• LogD (pH = 7.4): 4.985271
• Log P: 4.9874153
• 摩尔折射率: 115.784 cm^3
• 极化性: 43.21318 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5