N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 703909
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C14H21N7O/c1-11-16-13(18-19(11)2)17-14(22)21-6-3-12(4-7-21)9-20-8-5-15-10-20/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H,17,18,22)
• InChIKey: PXTXVGPNUDXOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.651811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28898567
• LogD (pH = 7.4): 0.17519686
• Log P: 0.24364322
• 摩尔折射率: 96.0458 cm^3
• 极化性: 30.666595 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.74
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 3