3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 657016
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCSCC1)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCSCC1)C
• InChI: InChI=1S/C20H30N2O2S/c1-16(2)18-6-4-17(5-7-18)14-22-9-3-8-20(24,19(22)23)15-21-10-12-25-13-11-21/h4-7,16,24H,3,8-15H2,1-2H3
• InChIKey: KTTZZGZDOFQPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-(4-thiomorpholinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23505914
• LogD (pH = 7.4): 1.5155988
• Log P: 2.642813
• 摩尔折射率: 105.3951 cm^3
• 极化性: 40.988018 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4