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

• ChemBase编号: 607657
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2cc(N(C)C)ccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1C(=O)c1cccc(c1)N(C)C)NC1CC1
• InChI: InChI=1S/C22H30N6O2/c1-26(2)19-8-5-6-16(14-19)22(30)28-12-4-3-7-18(28)11-13-27-15-20(24-25-27)21(29)23-17-9-10-17/h5-6,8,14-15,17-18H,3-4,7,9-13H2,1-2H3,(H,23,29)
• InChIKey: QKTOOFSBMUYDCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1165357
• LogD (pH = 7.4): 2.1237051
• Log P: 2.1238112
• 摩尔折射率: 128.1997 cm^3
• 极化性: 43.33385 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.92
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6