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

• ChemBase编号: 485914
• 分子式: C20H35N5S
• 平均质量: 377.5904
• 单一同位素质量: 377.26131715
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(C/C(=C/C)/C)CC1)C
• Canonical SMILES: C/C=C(/CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1)\C
• InChI: InChI=1S/C20H35N5S/c1-4-17(2)16-25-12-8-18(9-13-25)19-21-22-20(23(19)3)26-15-14-24-10-6-5-7-11-24/h4,18H,5-16H2,1-3H3/b17-4+
• InChIKey: HKNCTKJCKDRMSZ-HAVNEIBRSA-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-[(2E)-2-methylbut-2-en-1-yl]piperidine
• IUPAC传统名: 4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• 别名: 1-[(2E)-2-methyl-2-buten-1-yl]-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): -2.7249455
• LogD (pH = 7.4): 0.77020735
• Log P: 3.0107293
• 摩尔折射率: 116.0074 cm^3
• 极化性: 43.68347 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.14
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7