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

• ChemBase编号: 708141
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: n1(c(nnc1)SCCNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCSc1nncn1C
• InChI: InChI=1S/C17H27N5O2S/c1-21-12-19-20-17(21)25-11-8-18-15(23)13-6-9-22(10-7-13)16(24)14-4-2-3-5-14/h12-14H,2-11H2,1H3,(H,18,23)
• InChIKey: DGQNEDJWTRZNPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5749627
• LogD (pH = 7.4): 0.5750967
• Log P: 0.57509845
• 摩尔折射率: 100.5534 cm^3
• 极化性: 37.880665 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.96
• LOG S: -2.69
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6