3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}piperidin-2-one

• ChemBase编号: 564171
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1Cc2c(scc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)ccs2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H30N2O2S/c1-17(2)19-6-4-18(5-7-19)14-25-11-3-10-23(27,22(25)26)16-24-12-8-21-20(15-24)9-13-28-21/h4-7,9,13,17,27H,3,8,10-12,14-16H2,1-2H3
• InChIKey: FRUHISUIZCIUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}piperidin-2-one
• 别名: 3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0555063
• LogD (pH = 7.4): 2.8004096
• Log P: 3.958897
• 摩尔折射率: 114.9575 cm^3
• 极化性: 44.242966 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: 4.19
• LOG S: -5.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5