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

• ChemBase编号: 737248
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)6-5-7-17(3)14-24-11-8-18(9-12-24)25-15-19(22-23-25)20(26)21-10-13-27-4/h6,15,17-18H,5,7-14H2,1-4H3,(H,21,26)
• InChIKey: VGFLAEVDQOOTNO-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-methoxyethyl)-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-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.700368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0650299
• LogD (pH = 7.4): 0.047105853
• Log P: 2.271099
• 摩尔折射率: 120.9629 cm^3
• 极化性: 41.5824 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9