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

• ChemBase编号: 684727
• 分子式: C24H39N5OS
• 平均质量: 445.66436
• 单一同位素质量: 445.28753189
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(CCC(c2oc(cc2)C)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1)C
• InChI: InChI=1S/C24H39N5OS/c1-19(22-8-7-20(2)30-22)9-14-29-15-10-21(11-16-29)23-25-26-24(27(23)3)31-18-17-28-12-5-4-6-13-28/h7-8,19,21H,4-6,9-18H2,1-3H3
• InChIKey: LGUTWROMXDUMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine
• IUPAC传统名: 4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-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): -2.3915255
• LogD (pH = 7.4): 0.97411174
• Log P: 3.5760593
• 摩尔折射率: 133.024 cm^3
• 极化性: 50.2237 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.77
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 9