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

• ChemBase编号: 570768
• 分子式: C24H33N3OS
• 平均质量: 411.60332
• 单一同位素质量: 411.23443369
• SMILES: N1(C2CN(Cc3cc(SC)ccc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)SC
• InChI: InChI=1S/C24H33N3OS/c1-28-23-10-8-21(9-11-23)26-13-15-27(16-14-26)22-6-4-12-25(19-22)18-20-5-3-7-24(17-20)29-2/h3,5,7-11,17,22H,4,6,12-16,18-19H2,1-2H3
• InChIKey: VIISTGQPLNJIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(4-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): 1.3077494
• LogD (pH = 7.4): 3.0712636
• Log P: 4.6076374
• 摩尔折射率: 125.6017 cm^3
• 极化性: 48.507416 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: -3.46
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4