N-cyclohexyl-4-[4-(1H-pyrazol-4-yl)butanamido]piperidine-1-carboxamide

• ChemBase编号: 714059
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N1CCC(NC(=O)CCCc2c[nH]nc2)CC1)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)NC1CCCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H31N5O2/c25-18(8-4-5-15-13-20-21-14-15)22-17-9-11-24(12-10-17)19(26)23-16-6-2-1-3-7-16/h13-14,16-17H,1-12H2,(H,20,21)(H,22,25)(H,23,26)
• InChIKey: SNUPDWIPGOOTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[4-(1H-pyrazol-4-yl)butanamido]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[4-(1H-pyrazol-4-yl)butanamido]piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[4-(1H-pyrazol-4-yl)butanoyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.258517
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1640059
• LogD (pH = 7.4): 1.1641486
• Log P: 1.1641504
• 摩尔折射率: 101.2838 cm^3
• 极化性: 38.714672 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.8
• LOG S: -3.37
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6