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

• ChemBase编号: 517518
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: N1(CC2(O)CNCCC2)CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C18H29N3OS/c1-23-17-5-3-16(4-6-17)13-20-9-11-21(12-10-20)15-18(22)7-2-8-19-14-18/h3-6,19,22H,2,7-15H2,1H3
• InChIKey: QMCWCRNPWRSTHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.390692
• LogD (pH = 7.4): -0.953731
• Log P: 1.7248071
• 摩尔折射率: 99.5272 cm^3
• 极化性: 39.223637 Å^3
• 极化表面积: 38.74 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.57
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5