N-cyclohexyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanamido]piperidine-1-carboxamide

• ChemBase编号: 596202
• 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)CCc2cn(nc2)C)CC1)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)NC1CCCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H31N5O2/c1-23-14-15(13-20-23)7-8-18(25)21-17-9-11-24(12-10-17)19(26)22-16-5-3-2-4-6-16/h13-14,16-17H,2-12H2,1H3,(H,21,25)(H,22,26)
• InChIKey: SAYZZZHHCRNBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanamido]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[3-(1-methylpyrazol-4-yl)propanamido]piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.12299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8431537
• LogD (pH = 7.4): 0.8432565
• Log P: 0.8432578
• 摩尔折射率: 111.8988 cm^3
• 极化性: 38.635597 Å^3
• 极化表面积: 79.26 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: 1.15
• LOG S: -2.82
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5