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

• ChemBase编号: 503161
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C24H29N5O2/c1-18-5-2-3-8-22(18)20-7-4-6-19(15-20)16-28-12-9-21(10-13-28)29-17-23(26-27-29)24(31)25-11-14-30/h2-8,15,17,21,30H,9-14,16H2,1H3,(H,25,31)
• InChIKey: NRSFZZICRVATPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40153944
• LogD (pH = 7.4): 1.2643564
• Log P: 2.7022207
• 摩尔折射率: 133.4549 cm^3
• 极化性: 47.474445 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: 2.08
• LOG S: -5.03
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7