1-(carbamoylmethyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 791840
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C15H26N6O2/c1-11(2)21-10-17-18-14(21)9-19(3)15(23)12-5-4-6-20(7-12)8-13(16)22/h10-12H,4-9H2,1-3H3,(H2,16,22)
• InChIKey: ZHJAVTIJNQSVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.602839
• LogD (pH = 7.4): -1.9422611
• Log P: -1.5535853
• 摩尔折射率: 88.9131 cm^3
• 极化性: 33.382355 Å^3
• 极化表面积: 97.35 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: 5
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.67
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 6