5-chloro-3-fluoro-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine

• ChemBase编号: 550687
• 分子式: C16H23ClFN3
• 平均质量: 311.8253232
• 单一同位素质量: 311.15645365
• SMILES: c1(ncc(cc1F)Cl)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C16H23ClFN3/c1-12(20-6-2-3-7-20)13-4-8-21(9-5-13)16-15(18)10-14(17)11-19-16/h10-13H,2-9H2,1H3
• InChIKey: FXDMAPNRHXXTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-fluoro-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-chloro-3-fluoro-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine
• 别名: 5-chloro-3-fluoro-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.022976033
• LogD (pH = 7.4): 0.4645611
• Log P: 3.5146008
• 摩尔折射率: 85.8933 cm^3
• 极化性: 32.444065 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.44
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3