1-cyclopentyl-4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 498830
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC(=O)N(CC1)C1CCCC1)O
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c27-21-17-24(15-16-26(21)20-9-4-5-10-20)18-23(29)12-6-13-25(22(23)28)14-11-19-7-2-1-3-8-19/h1-3,7-8,20,29H,4-6,9-18H2
• InChIKey: MTJONUKZOBUXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.441664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4001397
• LogD (pH = 7.4): 1.5474644
• Log P: 1.626876
• 摩尔折射率: 112.7436 cm^3
• 极化性: 44.012924 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.32
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6