1-cyclohexyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 757435
• 分子式: C19H33N5OS
• 平均质量: 379.56322
• 单一同位素质量: 379.2405817
• SMILES: n1(c(nnc1C)SCCNC(=O)C1CCN(CC1)C1CCCCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CCN(CC2)C2CCCCC2)nnc1C
• InChI: InChI=1S/C19H33N5OS/c1-3-24-15(2)21-22-19(24)26-14-11-20-18(25)16-9-12-23(13-10-16)17-7-5-4-6-8-17/h16-17H,3-14H2,1-2H3,(H,20,25)
• InChIKey: KAIGEZZLWPOMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.69312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5105729
• LogD (pH = 7.4): -0.68378264
• Log P: 1.9584137
• 摩尔折射率: 109.8845 cm^3
• 极化性: 41.76238 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7