1-cyclohexyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 350804
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H32N4O/c25-19(21-15-20(9-10-20)16-24-12-4-11-22-24)17-7-13-23(14-8-17)18-5-2-1-3-6-18/h4,11-12,17-18H,1-3,5-10,13-16H2,(H,21,25)
• InChIKey: NLLLCTMKULKJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.845461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1918951
• LogD (pH = 7.4): -0.36541843
• Log P: 2.276774
• 摩尔折射率: 110.918 cm^3
• 极化性: 38.99073 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6