3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 843695
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C1(=O)C(O)(CNCc2sc(cc2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1ccc(s1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H28N2O2S/c1-17-10-11-19(26-17)15-22-16-21(25)12-6-14-23(20(21)24)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,22,25H,5-6,9,12-16H2,1H3
• InChIKey: WXCRZCIRRUJNSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(5-methyl-2-thienyl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8877565
• LogD (pH = 7.4): 2.5705094
• Log P: 3.6700423
• 摩尔折射率: 106.4643 cm^3
• 极化性: 41.372314 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8