4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(2-ethoxyphenyl)methyl]piperidine

• ChemBase编号: 835267
• 分子式: C26H31ClN4OS
• 平均质量: 483.06854
• 单一同位素质量: 482.19071031
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(OCC)cccc2)CC1)CC=C
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)c1nnc(n1CC=C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H31ClN4OS/c1-3-14-31-25(28-29-26(31)33-19-20-8-7-10-23(27)17-20)21-12-15-30(16-13-21)18-22-9-5-6-11-24(22)32-4-2/h3,5-11,17,21H,1,4,12-16,18-19H2,2H3
• InChIKey: ZJOKAOICIIDUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(2-ethoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-[(2-ethoxyphenyl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2-ethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2671726
• LogD (pH = 7.4): 5.0413365
• Log P: 5.9197574
• 摩尔折射率: 140.9786 cm^3
• 极化性: 53.63286 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.02
• LOG S: -7.35
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8