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

• ChemBase编号: 660367
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1Cc2c(scc2)CC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H23FN2O2S/c21-17-4-2-15(3-5-17)12-23-9-1-8-20(25,19(23)24)14-22-10-6-18-16(13-22)7-11-26-18/h2-5,7,11,25H,1,6,8-10,12-14H2
• InChIKey: WCVCZYNVUBIQCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04360338
• LogD (pH = 7.4): 1.7020628
• Log P: 2.85659
• 摩尔折射率: 100.9831 cm^3
• 极化性: 38.48342 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: 3.18
• LOG S: -3.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4