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

• ChemBase编号: 577053
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(N(C)C)cc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H30N6O2/c1-24(2)17-8-6-16(7-9-17)13-25-11-3-5-18(14-25)26-15-19(22-23-26)20(28)21-10-4-12-27/h6-9,15,18,27H,3-5,10-14H2,1-2H3,(H,21,28)
• InChIKey: OTLVYQOUECAVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6513832
• LogD (pH = 7.4): 0.12770948
• Log P: 1.1669805
• 摩尔折射率: 122.3507 cm^3
• 极化性: 41.44083 Å^3
• 极化表面积: 86.52 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: 1.09
• LOG S: -4.06
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 7