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

• ChemBase编号: 636860
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C21H30N6O2/c1-16-6-4-5-7-17(16)14-20(28)26-11-8-18(9-12-26)27-15-19(23-24-27)21(29)22-10-13-25(2)3/h4-7,15,18H,8-14H2,1-3H3,(H,22,29)
• InChIKey: HMZDWHDOQFJXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-{1-[(2-methylphenyl)acetyl]-4-piperidinyl}-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): -1.7872365
• LogD (pH = 7.4): -0.038671706
• Log P: 1.100503
• 摩尔折射率: 124.426 cm^3
• 极化性: 42.735165 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.68
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6