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

• ChemBase编号: 579264
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2cocc2)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C20H31N5OS/c1-23-19(18-5-10-25(11-6-18)15-17-7-13-26-16-17)21-22-20(23)27-14-12-24-8-3-2-4-9-24/h7,13,16,18H,2-6,8-12,14-15H2,1H3
• InChIKey: GUXRZRGOEJAXLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8422258
• LogD (pH = 7.4): 0.6974952
• Log P: 2.5142019
• 摩尔折射率: 114.0152 cm^3
• 极化性: 43.00728 Å^3
• 极化表面积: 50.33 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.16
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7