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

• ChemBase编号: 589731
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CC)CC)C(=O)NC1CCCC1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)CC
• InChI: InChI=1S/C19H33N5O/c1-3-15(4-2)13-23-11-9-17(10-12-23)24-14-18(21-22-24)19(25)20-16-7-5-6-8-16/h14-17H,3-13H2,1-2H3,(H,20,25)
• InChIKey: YJWFYZFNQXMLLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.841427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4567635
• LogD (pH = 7.4): 0.5158449
• Log P: 2.908801
• 摩尔折射率: 111.732 cm^3
• 极化性: 38.558334 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5