1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 448506
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-15(2)5-4-6-16(3)13-23-10-7-17(8-11-23)24-14-18(21-22-24)19(26)20-9-12-25/h5,14,16-17,25H,4,6-13H2,1-3H3,(H,20,26)
• InChIKey: CYHABXDHORXHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.70043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7081563
• LogD (pH = 7.4): -0.59602106
• Log P: 1.6279784
• 摩尔折射率: 116.2117 cm^3
• 极化性: 39.671818 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: 1.71
• LOG S: -4.33
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9