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

• ChemBase编号: 834177
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nnn(c1)C1CCN(CC(c2ccccc2)C)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)n1nnc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C21H32N6O/c1-17(18-7-5-4-6-8-18)15-26-12-9-19(10-13-26)27-16-20(23-24-27)21(28)22-11-14-25(2)3/h4-8,16-17,19H,9-15H2,1-3H3,(H,22,28)
• InChIKey: KZZSWSCETBJYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2949815
• LogD (pH = 7.4): -1.0927985
• Log P: 1.9039545
• 摩尔折射率: 124.2309 cm^3
• 极化性: 42.961548 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.24
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7