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

• ChemBase编号: 558877
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nnn(c1)C1CCN(Cc2c([nH]c3c2cccc3)C)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H28N6O2/c1-15-18(17-5-3-4-6-19(17)22-15)13-26-9-7-16(8-10-26)27-14-20(23-24-27)21(29)25(2)11-12-28/h3-6,14,16,22,28H,7-13H2,1-2H3
• InChIKey: UXWBKPPUVNYOKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.478712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2330005
• LogD (pH = 7.4): -0.7551178
• Log P: 1.0635734
• 摩尔折射率: 124.4104 cm^3
• 极化性: 43.5669 Å^3
• 极化表面积: 90.28 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: 2
• Log P: 2.04
• LOG S: -3.45
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 6