1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 835725
• 分子式: C24H27ClN4OS
• 平均质量: 455.01538
• 单一同位素质量: 454.15941018
• SMILES: n1(c(nnc1SC)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)c1cc(OC)ccc1
• Canonical SMILES: CSc1nnc(n1c1cccc(c1)OC)C1CCN(CC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C24H27ClN4OS/c1-30-22-10-6-9-21(16-22)29-23(26-27-24(29)31-2)19-11-13-28(14-12-19)17-20(25)15-18-7-4-3-5-8-18/h3-10,15-16,19H,11-14,17H2,1-2H3/b20-15-
• InChIKey: OAZHRCJEZDCVBL-HKWRFOASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-[4-(3-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Log P: 5.111597
• 摩尔折射率: 142.7324 cm^3
• 极化性: 50.67174 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3430178
• LogD (pH = 7.4): 4.871181

Provided by Chembridge

• Log P: 4.37
• LOG S: -6.4
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0