N-(3-chloro-5-fluorophenyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 546988
• 分子式: C16H21ClFN3O
• 平均质量: 325.8088432
• 单一同位素质量: 325.13571821
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)Nc1cc(cc(c1)Cl)F
• Canonical SMILES: Fc1cc(cc(c1)Cl)NC(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C16H21ClFN3O/c17-12-9-13(18)11-14(10-12)19-16(22)21-7-3-15(4-8-21)20-5-1-2-6-20/h9-11,15H,1-8H2,(H,19,22)
• InChIKey: KLAHIAOSGJLLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-5-fluorophenyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-5-fluorophenyl)-4-(pyrrolidin-1-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-5-fluorophenyl)-4-pyrrolidin-1-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.626728
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.92075485
• LogD (pH = 7.4): 0.2131128
• Log P: 2.504113
• 摩尔折射率: 87.4044 cm^3
• 极化性: 32.719765 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.07
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2