1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 818975
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(N3CC(C(=O)NC4CC4)CCC3)CC1)c2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2)NC1CC1
• InChI: InChI=1S/C21H28N6O2/c28-20(22-16-4-5-16)15-2-1-9-27(13-15)17-7-10-26(11-8-17)21(29)14-3-6-18-19(12-14)24-25-23-18/h3,6,12,15-17H,1-2,4-5,7-11,13H2,(H,22,28)(H,23,24,25)
• InChIKey: HCAKSTSUJYQXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.23
• LOG S: -3.6
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 110.539 cm^3
• 极化性: 42.938564 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.177806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.605647
• LogD (pH = 7.4): -1.27162
• Log P: -0.5641045