1-cyclohexyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 500296
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1CN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H27N5OS/c22-16(17-8-10-23-15-11-18-20-19-15)13-5-4-9-21(12-13)14-6-2-1-3-7-14/h11,13-14H,1-10,12H2,(H,17,22)(H,18,19,20)
• InChIKey: LBAGOAMDBFZVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclohexyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5632114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5705452
• LogD (pH = 7.4): -0.50394136
• Log P: -0.12632143
• 摩尔折射率: 94.2979 cm^3
• 极化性: 36.385826 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.76
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6