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

• ChemBase编号: 746293
• 分子式: C25H37N5S
• 平均质量: 439.65978
• 单一同位素质量: 439.27696721
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C25H37N5S/c1-21(19-22-9-5-3-6-10-22)20-30-15-11-23(12-16-30)24-26-27-25(28(24)2)31-18-17-29-13-7-4-8-14-29/h3,5-6,9-10,19,23H,4,7-8,11-18,20H2,1-2H3/b21-19+
• InChIKey: YBQUXEZSCHKQTN-XUTLUUPISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(2E)-2-methyl-3-phenyl-2-propen-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): -1.5129695
• LogD (pH = 7.4): 1.9807746
• Log P: 4.2272334
• 摩尔折射率: 136.1024 cm^3
• 极化性: 51.53019 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.49
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8