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

• ChemBase编号: 590499
• 分子式: C14H24N2O2S
• 平均质量: 284.41756
• 单一同位素质量: 284.15584902
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCSCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCSCC1)CC1CC1
• InChI: InChI=1S/C14H24N2O2S/c17-13-14(18,11-15-6-8-19-9-7-15)4-1-5-16(13)10-12-2-3-12/h12,18H,1-11H2
• InChIKey: SIDFAXCBHYSCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-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): -2.40558
• LogD (pH = 7.4): -0.65123326
• Log P: 0.453908
• 摩尔折射率: 78.5337 cm^3
• 极化性: 30.753727 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: 1.55
• LOG S: -1.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4