1-{2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 463663
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2ccc(C(C)(C)C)cc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H33N5O2/c1-24(2,3)18-9-7-17(8-10-18)23(31)29-14-5-4-6-20(29)13-15-28-16-21(26-27-28)22(30)25-19-11-12-19/h7-10,16,19-20H,4-6,11-15H2,1-3H3,(H,25,30)
• InChIKey: YRQSBVSBPLTUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[1-(4-tert-butylbenzoyl)-2-piperidinyl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5608232
• LogD (pH = 7.4): 3.5608099
• Log P: 3.5608237
• 摩尔折射率: 132.437 cm^3
• 极化性: 45.782127 Å^3
• 极化表面积: 80.12 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: 3.01
• LOG S: -6.63
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7