1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 461805
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H25N5O4/c1-28-15-5-2-13(3-6-15)9-11-24-12-14(4-7-17(24)25)18(26)20-10-8-16-21-19(27)23-22-16/h2-3,5-6,14H,4,7-12H2,1H3,(H,20,26)(H2,21,22,23,27)
• InChIKey: KKVKTVMRZNQATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.5548
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11761327
• LogD (pH = 7.4): 0.09085694
• Log P: 0.117967255
• 摩尔折射率: 101.6971 cm^3
• 极化性: 39.05001 Å^3
• 极化表面积: 112.13 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: 3
• Log P: -0.78
• LOG S: -2.67
• 极化表面积: 120.18 Å^2
• 可自由旋转的化学键: 8