1-[1-(2,2-diphenylethyl)piperidin-3-yl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 385237
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nnn(c1)C1CN(CC(c2ccccc2)c2ccccc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N5O2/c31-16-8-14-26-25(32)24-19-30(28-27-24)22-13-7-15-29(17-22)18-23(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,19,22-23,31H,7-8,13-18H2,(H,26,32)
• InChIKey: GBNYCTDLONEONA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.723762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48391032
• LogD (pH = 7.4): 0.93496424
• Log P: 2.8463745
• 摩尔折射率: 137.2437 cm^3
• 极化性: 47.963303 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.2
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9