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

• ChemBase编号: 488806
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C)C(=O)NC1CC1
• Canonical SMILES: CC(CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)CCC=C(C)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)5-4-6-16(3)13-24-11-9-18(10-12-24)25-14-19(22-23-25)20(26)21-17-7-8-17/h5,14,16-18H,4,6-13H2,1-3H3,(H,21,26)
• InChIKey: HIOPHGUVJBYWMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.839646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.552489
• LogD (pH = 7.4): 0.55965537
• Log P: 2.8767848
• 摩尔折射率: 117.1306 cm^3
• 极化性: 40.15625 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.37
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8