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

• ChemBase编号: 818189
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)18-6-4-17(5-7-18)14-25-11-8-19(9-12-25)26-15-20(23-24-26)21(28)22-10-3-13-27/h4-7,15-16,19,27H,3,8-14H2,1-2H3,(H,22,28)
• InChIKey: SPFZBPSWEKCXHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1278025
• LogD (pH = 7.4): 0.59680176
• Log P: 1.8465428
• 摩尔折射率: 122.3337 cm^3
• 极化性: 42.055347 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: 1.74
• LOG S: -4.5
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7