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

• ChemBase编号: 725681
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CCC(C(=O)NCCc2n(cnn2)CC)C1)CCc1ccccc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-2-24-15-22-23-18(24)10-12-21-20(27)17-8-9-19(26)25(14-17)13-11-16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3,(H,21,27)
• InChIKey: MRSOGILVGYHSNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.515985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43320784
• LogD (pH = 7.4): 0.4333678
• Log P: 0.43336982
• 摩尔折射率: 105.3833 cm^3
• 极化性: 39.5727 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.55
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8