N-(3-chloro-4-methoxyphenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 632104
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H23ClN4O2/c1-25-17-4-3-15(13-16(17)19)21-18(24)22-10-5-14(6-11-22)7-12-23-9-2-8-20-23/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,21,24)
• InChIKey: FOAGZDNTXRXABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8359582
• LogD (pH = 7.4): 2.8360925
• Log P: 2.8360944
• 摩尔折射率: 110.5795 cm^3
• 极化性: 37.41968 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.09
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5