3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 691216
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCC1(O)CCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCC1(O)CCCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)20-8-6-19(7-9-20)16-25-15-5-12-23(28,21(25)26)17-24-14-13-22(27)10-3-4-11-22/h6-9,18,24,27-28H,3-5,10-17H2,1-2H3
• InChIKey: WJYFTOMSCUZPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-({[2-(1-hydroxycyclopentyl)ethyl]amino}methyl)-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451492
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5452941
• LogD (pH = 7.4): 0.8249508
• Log P: 2.5469346
• 摩尔折射率: 112.2008 cm^3
• 极化性: 44.06921 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: 2.47
• LOG S: -4.14
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8