3,3-dimethyl-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 356242
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: C1(C(CN(Cc2cc(SC)ccc2)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: CSc1cccc(c1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C20H32N2O2S/c1-19(2)15-22(14-17-5-4-6-18(13-17)25-3)8-7-20(19,23)16-21-9-11-24-12-10-21/h4-6,13,23H,7-12,14-16H2,1-3H3
• InChIKey: KULGIWLCRAOMBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4176347
• LogD (pH = 7.4): 0.9982138
• Log P: 2.5565073
• 摩尔折射率: 106.8264 cm^3
• 极化性: 42.063503 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.46
• LOG S: -2.95
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5