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

• ChemBase编号: 516786
• 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(c(OC)ccc2)OC)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1OC)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H31ClN4O2S/c1-4-13-31-25(28-29-26(31)34-18-19-7-5-9-22(27)16-19)20-11-14-30(15-12-20)17-21-8-6-10-23(32-2)24(21)33-3/h4-10,16,20H,1,11-15,17-18H2,2-3H3
• InChIKey: YNBBLGIUFATETE-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-[(2,3-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-[(2,3-dimethoxyphenyl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2,3-dimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9594464
• LogD (pH = 7.4): 4.7210994
• Log P: 5.405278
• 摩尔折射率: 142.6932 cm^3
• 极化性: 54.3082 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: 4.23
• LOG S: -6.88
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8