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

• ChemBase编号: 453842
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CCN(CC1)CCCc1ccccc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H29N5O2/c26-15-5-11-21-20(27)19-16-25(23-22-19)18-9-13-24(14-10-18)12-4-8-17-6-2-1-3-7-17/h1-3,6-7,16,18,26H,4-5,8-15H2,(H,21,27)
• InChIKey: DFXMNTIHNVIFDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.725436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9434705
• LogD (pH = 7.4): -0.43842688
• Log P: 1.3347635
• 摩尔折射率: 117.4989 cm^3
• 极化性: 40.221657 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: 2.43
• LOG S: -4.18
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9