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

• ChemBase编号: 665109
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1Cc2c(scc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)ccs2)CC1CCC1
• InChI: InChI=1S/C18H26N2O2S/c21-17-18(22,7-2-8-20(17)11-14-3-1-4-14)13-19-9-5-16-15(12-19)6-10-23-16/h6,10,14,22H,1-5,7-9,11-13H2
• InChIKey: VWHSLJRLMLLAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67143154
• LogD (pH = 7.4): 1.0774773
• Log P: 2.214561
• 摩尔折射率: 92.6971 cm^3
• 极化性: 35.854958 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: 2.89
• LOG S: -2.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4