2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}(methyl)amino)-N-methylacetamide

• ChemBase编号: 440133
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(CC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C19H29N3O3/c1-20-17(23)14-21(2)15-19(25)11-7-13-22(18(19)24)12-6-10-16-8-4-3-5-9-16/h3-5,8-9,25H,6-7,10-15H2,1-2H3,(H,20,23)
• InChIKey: ORNHITYVEAUHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.4422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2419947
• LogD (pH = 7.4): 0.35744724
• Log P: 0.6645917
• 摩尔折射率: 98.0037 cm^3
• 极化性: 38.105076 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.61
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8