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

• ChemBase编号: 408400
• 分子式: C24H33N3OS
• 平均质量: 411.60332
• 单一同位素质量: 411.23443369
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(SC)ccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)SC
• InChI: InChI=1S/C24H33N3OS/c1-28-24-11-4-3-10-23(24)27-15-13-26(14-16-27)21-8-6-12-25(19-21)18-20-7-5-9-22(17-20)29-2/h3-5,7,9-11,17,21H,6,8,12-16,18-19H2,1-2H3
• InChIKey: CVCYPUKNJZMMPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3942567
• LogD (pH = 7.4): 3.1433136
• Log P: 4.6076374
• 摩尔折射率: 125.6017 cm^3
• 极化性: 48.509636 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.53
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4