3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 645785
• 分子式: C16H23ClN2O2S
• 平均质量: 342.88402
• 单一同位素质量: 342.11687667
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1sc(cc1)Cl
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(s1)Cl)CC1CCC1
• InChI: InChI=1S/C16H23ClN2O2S/c17-14-6-5-13(22-14)9-18-11-16(21)7-2-8-19(15(16)20)10-12-3-1-4-12/h5-6,12,18,21H,1-4,7-11H2
• InChIKey: ZLLMVMOQTYHFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-({[(5-chloro-2-thienyl)methyl]amino}methyl)-1-(cyclobutylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07076425
• LogD (pH = 7.4): 1.8050985
• Log P: 2.561665
• 摩尔折射率: 87.9471 cm^3
• 极化性: 34.94077 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6