1-methyl-4-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)ethyl]piperazine

• ChemBase编号: 560754
• 分子式: C20H33N3S
• 平均质量: 347.56112
• 单一同位素质量: 347.23951907
• SMILES: N1(C(C2CCN(Cc3cc(SC)ccc3)CC2)C)CCN(CC1)C
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H33N3S/c1-17(23-13-11-21(2)12-14-23)19-7-9-22(10-8-19)16-18-5-4-6-20(15-18)24-3/h4-6,15,17,19H,7-14,16H2,1-3H3
• InChIKey: DPLRSPXYHGWOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)ethyl]piperazine
• IUPAC传统名: 1-methyl-4-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)ethyl]piperazine
• 别名: 1-methyl-4-(1-{1-[3-(methylthio)benzyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.856436
• LogD (pH = 7.4): 0.12021947
• Log P: 3.2939613
• 摩尔折射率: 108.0976 cm^3
• 极化性: 42.328037 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5