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

• ChemBase编号: 705317
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1(c(nnc1C)SCCNC(=O)C1CN(Cc2occc2)CCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CCCN(C2)Cc2ccco2)nnc1C
• InChI: InChI=1S/C18H27N5O2S/c1-3-23-14(2)20-21-18(23)26-11-8-19-17(24)15-6-4-9-22(12-15)13-16-7-5-10-25-16/h5,7,10,15H,3-4,6,8-9,11-13H2,1-2H3,(H,19,24)
• InChIKey: IGHJEMBGYHTHFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8457134
• LogD (pH = 7.4): -0.111410275
• Log P: 1.0997704
• 摩尔折射率: 105.7198 cm^3
• 极化性: 39.7592 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.137777

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.17
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8