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

• ChemBase编号: 748975
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N(Cc1cn(nc1)C)C1CCCCC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H31N5O2/c1-22-12-15(11-21-22)13-24(17-5-3-2-4-6-17)19(26)16-7-9-23(10-8-16)14-18(20)25/h11-12,16-17H,2-10,13-14H2,1H3,(H2,20,25)
• InChIKey: ZGNCSCUTUKDTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.799376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.204515
• LogD (pH = 7.4): 0.3021113
• Log P: 0.52633405
• 摩尔折射率: 112.4226 cm^3
• 极化性: 39.016502 Å^3
• 极化表面积: 84.46 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.42
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6