1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 519246
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C24H33N5O3/c1-17(2)25-22(30)21-16-29(27-26-21)19-10-14-28(15-11-19)23(31)24(12-4-5-13-24)18-6-8-20(32-3)9-7-18/h6-9,16-17,19H,4-5,10-15H2,1-3H3,(H,25,30)
• InChIKey: ZNLWIYFJRQXVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.70856
• LogD (pH = 7.4): 2.7085469
• Log P: 2.7085607
• 摩尔折射率: 133.4716 cm^3
• 极化性: 46.764454 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.96
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4