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

• ChemBase编号: 541980
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1Cc2c(scc2)CC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C21H26N2O2S/c1-16-4-2-5-17(12-16)13-23-9-3-8-21(25,20(23)24)15-22-10-6-19-18(14-22)7-11-26-19/h2,4-5,7,11-12,25H,3,6,8-10,13-15H2,1H3
• InChIKey: HJQDMNDAGAAWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)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-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32749936
• LogD (pH = 7.4): 2.0732563
• Log P: 3.2273095
• 摩尔折射率: 105.8079 cm^3
• 极化性: 40.562103 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: 3.54
• LOG S: -3.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4