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

• ChemBase编号: 838539
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H31N5OS/c1-23-19(17-7-11-25(12-8-17)16-18-6-5-14-26-18)21-22-20(23)27-15-13-24-9-3-2-4-10-24/h5-6,14,17H,2-4,7-13,15-16H2,1H3
• InChIKey: WGNQATMZCQZIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-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-2-ylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(2-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): -2.9623039
• LogD (pH = 7.4): 0.5783569
• Log P: 2.434203
• 摩尔折射率: 113.8927 cm^3
• 极化性: 43.00804 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: -3.58
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7