N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)piperidine-4-carboxamide

• ChemBase编号: 514094
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1CCNCC1)C(C)C
• Canonical SMILES: O=C(C1CCNCC1)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C16H28N6O/c1-11(2)14(19-16(23)12-3-6-17-7-4-12)15-21-20-13-5-8-18-9-10-22(13)15/h11-12,14,17-18H,3-10H2,1-2H3,(H,19,23)
• InChIKey: CAVNVZWIKMMLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)piperidine-4-carboxamide
• IUPAC传统名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)piperidine-4-carboxamide
• 别名: N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.079841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.86238
• LogD (pH = 7.4): -4.7926474
• Log P: -0.6073779
• 摩尔折射率: 90.5964 cm^3
• 极化性: 34.69814 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.37
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 4