1-(2-methylphenyl)-4-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 571907
• 分子式: C24H33N3S
• 平均质量: 395.60392
• 单一同位素质量: 395.23951907
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3ccc(SC)cc3)CCC2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H33N3S/c1-20-6-3-4-8-24(20)27-16-14-26(15-17-27)22-7-5-13-25(19-22)18-21-9-11-23(28-2)12-10-21/h3-4,6,8-12,22H,5,7,13-19H2,1-2H3
• InChIKey: VPBTVQHPOQBHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[4-(methylthio)benzyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0166447
• LogD (pH = 7.4): 3.7752855
• Log P: 5.27873
• 摩尔折射率: 124.1797 cm^3
• 极化性: 47.78779 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.94
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4