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

• ChemBase编号: 493691
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C25H35N5O3/c1-18(2)16-26-23(31)22-17-30(28-27-22)20-10-14-29(15-11-20)24(32)25(12-4-5-13-25)19-6-8-21(33-3)9-7-19/h6-9,17-18,20H,4-5,10-16H2,1-3H3,(H,26,31)
• InChIKey: KLNBAYZAFVWQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-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: 11.721994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1794803
• LogD (pH = 7.4): 3.1794627
• Log P: 3.179481
• 摩尔折射率: 138.0484 cm^3
• 极化性: 48.601837 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.37
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5