1-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 547074
• 分子式: C19H25ClN6O2
• 平均质量: 404.8938
• 单一同位素质量: 404.17275175
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H25ClN6O2/c1-24(2)12-9-21-18(27)17-13-26(23-22-17)16-7-10-25(11-8-16)19(28)14-3-5-15(20)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,21,27)
• InChIKey: XGOYSHASURNOCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6767786
• LogD (pH = 7.4): 0.071786195
• Log P: 1.2109609
• 摩尔折射率: 120.1382 cm^3
• 极化性: 40.833515 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.29
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5