1-cycloheptyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 415868
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(CC(C(=O)NCc2n[nH]c(c2)C2CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H30N4O2/c25-19-10-9-15(13-24(19)17-5-3-1-2-4-6-17)20(26)21-12-16-11-18(23-22-16)14-7-8-14/h11,14-15,17H,1-10,12-13H2,(H,21,26)(H,22,23)
• InChIKey: JDUJQMXTVRJIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.848779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8611971
• LogD (pH = 7.4): 1.861318
• Log P: 1.8613197
• 摩尔折射率: 100.2965 cm^3
• 极化性: 38.604122 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.28
• LOG S: -4.43
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5