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

• ChemBase编号: 614640
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(c3c(C)cccc3)cc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C24H29N5O2/c1-18-5-2-3-7-22(18)20-10-8-19(9-11-20)15-28-13-4-6-21(16-28)29-17-23(26-27-29)24(31)25-12-14-30/h2-3,5,7-11,17,21,30H,4,6,12-16H2,1H3,(H,25,31)
• InChIKey: WJIHRAHOJPPQBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2899262
• LogD (pH = 7.4): 2.0423138
• Log P: 3.1596236
• 摩尔折射率: 133.2341 cm^3
• 极化性: 47.474144 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 2.69
• LOG S: -5.08
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7