1-(cyclobutylmethyl)-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 833736
• 分子式: C15H26N2O2S
• 平均质量: 298.44414
• 单一同位素质量: 298.17149908
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCSCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCSCC1)CC1CCC1
• InChI: InChI=1S/C15H26N2O2S/c18-14-15(19,12-16-7-9-20-10-8-16)5-2-6-17(14)11-13-3-1-4-13/h13,19H,1-12H2
• InChIKey: VGDIVAQDUAYNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-(4-thiomorpholinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9610114
• LogD (pH = 7.4): -0.2066646
• Log P: 0.89847666
• 摩尔折射率: 83.1347 cm^3
• 极化性: 32.592175 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4