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

• ChemBase编号: 675180
• 分子式: C26H31ClN4O2S
• 平均质量: 499.06794
• 单一同位素质量: 498.18562493
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(ccc(c2)OC)OC)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCc2cccc(c2)Cl)nnc1C1CCN(CC1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C26H31ClN4O2S/c1-4-12-31-25(28-29-26(31)34-18-19-6-5-7-22(27)15-19)20-10-13-30(14-11-20)17-21-16-23(32-2)8-9-24(21)33-3/h4-9,15-16,20H,1,10-14,17-18H2,2-3H3
• InChIKey: UZSUMVAGKVCNOL-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-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2,5-dimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.990129
• LogD (pH = 7.4): 4.7475348
• Log P: 5.405278
• 摩尔折射率: 142.6932 cm^3
• 极化性: 54.305748 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -6.71
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8