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

• ChemBase编号: 576023
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C25H31N5O2/c1-19-6-2-3-9-23(19)21-8-4-7-20(16-21)17-29-13-10-22(11-14-29)30-18-24(27-28-30)25(32)26-12-5-15-31/h2-4,6-9,16,18,22,31H,5,10-15,17H2,1H3,(H,26,32)
• InChIKey: GKIUELHDMBFDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-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: 11.724761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3416335
• LogD (pH = 7.4): 1.3242315
• Log P: 2.7621803
• 摩尔折射率: 138.3203 cm^3
• 极化性: 49.318367 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -5.4
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8