3-hydroxy-3-({[1-(hydroxymethyl)cyclopentyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 496100
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(=O)C(CNC2(CO)CCCC2)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: OCC1(CCCC1)NCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-17-20(11-4-5-12-20)22-16-21(26)13-7-15-23(19(21)25)14-6-10-18-8-2-1-3-9-18/h1-3,8-9,22,24,26H,4-7,10-17H2
• InChIKey: FAVXYUIUIGPSIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451994
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1258978
• LogD (pH = 7.4): 0.22354321
• Log P: 1.9751955
• 摩尔折射率: 102.5006 cm^3
• 极化性: 40.466835 Å^3
• 极化表面积: 72.8 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: 1.7
• LOG S: -3.28
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8