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

• ChemBase编号: 617160
• 分子式: C16H25ClN2O2S
• 平均质量: 344.8999
• 单一同位素质量: 344.13252673
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1sc(cc1)Cl
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CNCc1ccc(s1)Cl)(C)C
• InChI: InChI=1S/C16H25ClN2O2S/c1-15(2,3)11-19-8-4-7-16(21,14(19)20)10-18-9-12-5-6-13(17)22-12/h5-6,18,21H,4,7-11H2,1-3H3
• InChIKey: OUWOITNGIIJETO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.45118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4679224
• LogD (pH = 7.4): 2.2022567
• Log P: 2.9588232
• 摩尔折射率: 89.5464 cm^3
• 极化性: 35.65824 Å^3
• 极化表面积: 52.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -3.65
• 极化表面积: 52.57 Å^2