1-benzyl-4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 485685
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CC(=O)N(Cc2ccccc2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O4/c1-27-13-12-22-9-5-8-20(26,19(22)25)16-21-10-11-23(18(24)15-21)14-17-6-3-2-4-7-17/h2-4,6-7,26H,5,8-16H2,1H3
• InChIKey: CVMBMUOINMSMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-benzyl-4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one
• 别名: 1-benzyl-4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.4410925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.274082
• LogD (pH = 7.4): -0.14004104
• Log P: -0.06346254
• 摩尔折射率: 102.6189 cm^3
• 极化性: 39.924995 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.49
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7