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

• ChemBase编号: 637305
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)C(CNC2(C(=O)N)CCCC2)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNC1(CCCC1)C(=O)N
• InChI: InChI=1S/C21H31N3O3/c22-18(25)20(11-4-5-12-20)23-16-21(27)13-7-15-24(19(21)26)14-6-10-17-8-2-1-3-9-17/h1-3,8-9,23,27H,4-7,10-16H2,(H2,22,25)
• InChIKey: CDLBROJFGANWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)cyclopentane-1-carboxamide
• IUPAC传统名: 1-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)cyclopentane-1-carboxamide
• 别名: 1-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.45022
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9740632
• LogD (pH = 7.4): 0.7519225
• Log P: 1.6407167
• 摩尔折射率: 104.2653 cm^3
• 极化性: 41.059013 Å^3
• 极化表面积: 95.66 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: 3
• Log P: 1.19
• LOG S: -2.94
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8