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

• ChemBase编号: 575230
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H32N6O2/c1-30(2)18-15-27-25(33)23-19-32(29-28-23)22-13-16-31(17-14-22)26(34)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22,24H,13-18H2,1-2H3,(H,27,33)
• InChIKey: JFCLHKMWFQEYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-[1-(2,2-diphenylacetyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-[1-(2,2-diphenylacetyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-[1-(diphenylacetyl)-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): -0.6238675
• LogD (pH = 7.4): 1.1246972
• Log P: 2.2638717
• 摩尔折射率: 144.0543 cm^3
• 极化性: 50.549557 Å^3
• 极化表面积: 83.36 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: 2.49
• LOG S: -4.72
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7