1-(carbamoylmethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 718127
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H23N5O2/c1-9-12(10(2)18-17-9)7-16-14(21)11-3-5-19(6-4-11)8-13(15)20/h11H,3-8H2,1-2H3,(H2,15,20)(H,16,21)(H,17,18)
• InChIKey: NGVWIDLOLMYDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.855192
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1280906
• LogD (pH = 7.4): -1.5608773
• Log P: -1.2893572
• 摩尔折射率: 81.0369 cm^3
• 极化性: 30.481806 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: -0.96
• LOG S: -1.83
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5