1-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 481669
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)C1CN(C(=O)c2cc(N(C)C)ccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C20H28N6O2/c1-14(2)21-19(27)18-13-26(23-22-18)17-9-6-10-25(12-17)20(28)15-7-5-8-16(11-15)24(3)4/h5,7-8,11,13-14,17H,6,9-10,12H2,1-4H3,(H,21,27)
• InChIKey: BHIOFGGEKUHURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[3-(dimethylamino)benzoyl]-3-piperidinyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.841035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9198103
• LogD (pH = 7.4): 1.9269949
• Log P: 1.9271014
• 摩尔折射率: 120.6895 cm^3
• 极化性: 40.382275 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.62
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3