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

• ChemBase编号: 528973
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(c3c(C)cccc3)cc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C25H31N5O2/c1-19-6-2-3-8-23(19)21-11-9-20(10-12-21)16-29-14-4-7-22(17-29)30-18-24(27-28-30)25(32)26-13-5-15-31/h2-3,6,8-12,18,22,31H,4-5,7,13-17H2,1H3,(H,26,32)
• InChIKey: PBHAXCZVSVIQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-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: 11.722273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3497908
• LogD (pH = 7.4): 2.1021605
• Log P: 3.2195833
• 摩尔折射率: 138.0995 cm^3
• 极化性: 49.318066 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: 3.02
• LOG S: -5.46
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8