N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 417384
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-18-20(6-4-7-21(18)25-12-2-3-13-25)24-22(28)26-15-8-19(9-16-26)10-17-27-14-5-11-23-27/h4-7,11,14,19H,2-3,8-10,12-13,15-17H2,1H3,(H,24,28)
• InChIKey: ZGUXHLHIJZYMJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.499001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3620381
• LogD (pH = 7.4): 3.4162467
• Log P: 3.4169836
• 摩尔折射率: 126.3223 cm^3
• 极化性: 42.526848 Å^3
• 极化表面积: 53.4 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.38
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5