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

• ChemBase编号: 683406
• 分子式: C25H30N4OS
• 平均质量: 434.5969
• 单一同位素质量: 434.2140326
• SMILES: n1(c(nnc1SC)C1CCN(C/C(=C/c2ccccc2)/C)CC1)c1cc(OC)ccc1
• Canonical SMILES: CSc1nnc(n1c1cccc(c1)OC)C1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C25H30N4OS/c1-19(16-20-8-5-4-6-9-20)18-28-14-12-21(13-15-28)24-26-27-25(31-3)29(24)22-10-7-11-23(17-22)30-2/h4-11,16-17,21H,12-15,18H2,1-3H3/b19-16+
• InChIKey: PFIKIBXTRJFUDP-KNTRCKAVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0917242
• LogD (pH = 7.4): 3.7966888
• Log P: 5.118195
• 摩尔折射率: 142.2982 cm^3
• 极化性: 50.721317 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -6.31
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5