N-(4-chloro-2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 561444
• 分子式: C17H23ClFN3O
• 平均质量: 339.8354232
• 单一同位素质量: 339.15136827
• SMILES: C(=O)(N1C(CN2CCCC2)CCCC1)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)NC(=O)N1CCCCC1CN1CCCC1
• InChI: InChI=1S/C17H23ClFN3O/c18-13-6-7-16(15(19)11-13)20-17(23)22-10-2-1-5-14(22)12-21-8-3-4-9-21/h6-7,11,14H,1-5,8-10,12H2,(H,20,23)
• InChIKey: OMDKJCJNAZTDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-(4-chloro-2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.403022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18433484
• LogD (pH = 7.4): 1.7573084
• Log P: 3.4060845
• 摩尔折射率: 91.7846 cm^3
• 极化性: 34.548004 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.78
• LOG S: -4.05
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3