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

• ChemBase编号: 421140
• 分子式: C23H31N3S
• 平均质量: 381.57734
• 单一同位素质量: 381.22386901
• SMILES: N1(C2CN(Cc3ccc(SC)cc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H31N3S/c1-27-23-11-9-20(10-12-23)18-24-13-5-8-22(19-24)26-16-14-25(15-17-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3
• InChIKey: XKKFYYORFPMKRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4883254
• LogD (pH = 7.4): 3.2410502
• Log P: 4.7653084
• 摩尔折射率: 119.1385 cm^3
• 极化性: 46.02159 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: 2
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.68
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4