5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 721302
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1C(C(=O)N2CCC(CC2)(c2ccccc2)O)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C18H24N2O3S/c1-17(2)16(22)19-14(12-24-17)15(21)20-10-8-18(23,9-11-20)13-6-4-3-5-7-13/h3-7,14,23H,8-12H2,1-2H3,(H,19,22)
• InChIKey: RYNRFYDDVRGCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2,2-dimethylthiomorpholin-3-one
• 别名: 5-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 11.162759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67393184
• LogD (pH = 7.4): 0.6738662
• Log P: 0.6739327
• 摩尔折射率: 94.9562 cm^3
• 极化性: 37.078754 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.22
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2