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

• ChemBase编号: 535809
• 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)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C14H23N5O2/c1-10-6-12(18(2)17-10)7-16-14(21)11-4-3-5-19(8-11)9-13(15)20/h6,11H,3-5,7-9H2,1-2H3,(H2,15,20)(H,16,21)
• InChIKey: LHHWHTFHGPTNIE-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-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.209587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4177232
• LogD (pH = 7.4): -1.7285086
• Log P: -1.2893338
• 摩尔折射率: 90.8267 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: -1.35
• LOG S: -1.5
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5