N-(2-chloro-4-fluorophenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 604500
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)NC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H20ClFN4O/c18-15-12-14(19)2-3-16(15)21-17(24)22-9-4-13(5-10-22)6-11-23-8-1-7-20-23/h1-3,7-8,12-13H,4-6,9-11H2,(H,21,24)
• InChIKey: QTWNXYJJWCMLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluorophenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluorophenyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-chloro-4-fluorophenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.214141
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1363313
• LogD (pH = 7.4): 3.1364596
• Log P: 3.1364677
• 摩尔折射率: 104.3327 cm^3
• 极化性: 34.59611 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4