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

• ChemBase编号: 381318
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCSCC1)O
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCSCC1
• InChI: InChI=1S/C19H28N2O2S/c22-18-19(23,16-20-12-14-24-15-13-20)9-5-11-21(18)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,23H,4-5,8-16H2
• InChIKey: SARWETRBPOUNCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72845435
• LogD (pH = 7.4): 1.0258924
• Log P: 2.1310337
• 摩尔折射率: 100.5603 cm^3
• 极化性: 39.227158 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.33
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6