2-({[1-(4-chloro-2-fluorobenzoyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 578020
• 分子式: C18H18ClFN2O2
• 平均质量: 348.7991232
• 单一同位素质量: 348.10408373
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H18ClFN2O2/c19-13-6-7-16(17(20)10-13)18(23)22-9-3-5-15(11-22)24-12-14-4-1-2-8-21-14/h1-2,4,6-8,10,15H,3,5,9,11-12H2
• InChIKey: DTKUPCHKRWHYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(4-chloro-2-fluorobenzoyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(4-chloro-2-fluorobenzoyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-({[1-(4-chloro-2-fluorobenzoyl)-3-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.016707
• LogD (pH = 7.4): 3.024743
• Log P: 3.0248466
• 摩尔折射率: 90.1392 cm^3
• 极化性: 34.453445 Å^3
• 极化表面积: 42.43 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: 1.06
• LOG S: -1.35
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4