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

• ChemBase编号: 863191
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(nnc1SC)CC1CCN(CC1)C/C=C/c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C20H28N4OS/c1-23-19(21-22-20(23)26-3)15-17-10-13-24(14-11-17)12-4-5-16-6-8-18(25-2)9-7-16/h4-9,17H,10-15H2,1-3H3/b5-4+
• InChIKey: GBTOXNUIFMPQOY-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5360402
• LogD (pH = 7.4): 2.2887592
• Log P: 3.4054768
• 摩尔折射率: 112.4944 cm^3
• 极化性: 42.175083 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.33
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7