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

• ChemBase编号: 827302
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CC(=O)N(CC1)c1ccccc1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H27N3O4/c1-26-13-12-21-9-5-8-19(25,18(21)24)15-20-10-11-22(17(23)14-20)16-6-3-2-4-7-16/h2-4,6-7,25H,5,8-15H2,1H3
• InChIKey: VGHHLGZFEFGQJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0259414
• LogD (pH = 7.4): -0.16608436
• Log P: -0.12997721
• 摩尔折射率: 97.7839 cm^3
• 极化性: 38.07913 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.42
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6