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

• ChemBase编号: 732060
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1cc(nn1C)C
• InChI: InChI=1S/C14H23N5O2/c1-10-7-12(18(2)17-10)8-16-14(21)11-3-5-19(6-4-11)9-13(15)20/h7,11H,3-6,8-9H2,1-2H3,(H2,15,20)(H,16,21)
• InChIKey: MXTLCKDBIPLRLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.275005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.281995
• LogD (pH = 7.4): -1.7167364
• Log P: -1.4452413
• 摩尔折射率: 90.9807 cm^3
• 极化性: 30.480558 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -1.57
• LOG S: -1.31
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5