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

• ChemBase编号: 749778
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC(=O)N(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1=O)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-2-22-14-13-21(15-18(22)24)16-20(26)10-6-11-23(19(20)25)12-9-17-7-4-3-5-8-17/h3-5,7-8,26H,2,6,9-16H2,1H3
• InChIKey: KLRIKBSRGGYXFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64888775
• LogD (pH = 7.4): 0.53998315
• Log P: 0.6289821
• 摩尔折射率: 101.079 cm^3
• 极化性: 39.219128 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: 1.61
• LOG S: -3.2
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6