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

• ChemBase编号: 345300
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H23N5O4/c1-27-14-5-2-12(3-6-14)8-9-23-11-13(4-7-16(23)24)17(25)19-10-15-20-18(26)22-21-15/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,25)(H2,20,21,22,26)
• InChIKey: NEGVTDUCMABIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.41379
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.11953508
• LogD (pH = 7.4): -0.15605082
• Log P: -0.11904548
• 摩尔折射率: 96.9977 cm^3
• 极化性: 37.219906 Å^3
• 极化表面积: 112.13 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: 3
• Log P: -0.95
• LOG S: -2.42
• 极化表面积: 120.18 Å^2
• 可自由旋转的化学键: 7