N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 483080
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: n1(c(nnc1)SCCNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C20H27N5O2S/c1-24-15-22-23-20(24)28-13-11-21-19(27)17-9-10-18(26)25(14-17)12-5-8-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,21,27)
• InChIKey: LBCGUUQBTOMYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3408457
• LogD (pH = 7.4): 1.3409791
• Log P: 1.3409808
• 摩尔折射率: 113.1211 cm^3
• 极化性: 42.649364 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.48
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9