N-(2-hydroxyethyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 737516
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nnn(c1)C1CN(Cc2[nH]c3c(c2)cccc3)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6O2/c26-9-7-20-19(27)18-13-25(23-22-18)16-5-3-8-24(12-16)11-15-10-14-4-1-2-6-17(14)21-15/h1-2,4,6,10,13,16,21,26H,3,5,7-9,11-12H2,(H,20,27)
• InChIKey: VKMUGTOTMCURQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693449
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4068244
• LogD (pH = 7.4): 0.35183507
• Log P: 1.01774
• 摩尔折射率: 114.0207 cm^3
• 极化性: 39.96458 Å^3
• 极化表面积: 99.07 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: 3
• Log P: 1.73
• LOG S: -3.74
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 6