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

• ChemBase编号: 403477
• 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)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(14-15-26)20(27)19-16-25(22-21-19)18-9-12-24(13-10-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,16,18,26H,5,8-15H2,1H3
• InChIKey: WXBHVWYJQPINCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7793728
• LogD (pH = 7.4): -0.27377826
• Log P: 1.4984798
• 摩尔折射率: 117.5302 cm^3
• 极化性: 40.221546 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 2.12
• LOG S: -3.17
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8