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

• ChemBase编号: 860738
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CC(=O)N(Cc2ccc(cc2)C)CC1)O
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)CC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C22H31N3O3/c1-17-3-5-18(6-4-17)13-24-12-11-23(15-20(24)26)16-22(28)9-2-10-25(21(22)27)14-19-7-8-19/h3-6,19,28H,2,7-16H2,1H3
• InChIKey: SWDIBMAXTIWACU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.441678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.053572986
• LogD (pH = 7.4): 1.1985981
• Log P: 1.2775116
• 摩尔折射率: 108.5586 cm^3
• 极化性: 42.09421 Å^3
• 极化表面积: 64.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.72
• 极化表面积: 64.09 Å^2