N-(3-hydroxypropyl)-1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 854849
• 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)CCC(c1ccccc1)C)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C21H31N5O2/c1-17(18-6-3-2-4-7-18)8-12-25-13-9-19(10-14-25)26-16-20(23-24-26)21(28)22-11-5-15-27/h2-4,6-7,16-17,19,27H,5,8-15H2,1H3,(H,22,28)
• InChIKey: LBZVTMOYFRNOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-[1-(3-phenylbutyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-1-[1-(3-phenylbutyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7261505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7261314
• LogD (pH = 7.4): -0.3440522
• Log P: 1.6217827
• 摩尔折射率: 122.0475 cm^3
• 极化性: 42.05997 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -4.46
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9