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

• ChemBase编号: 445213
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(C1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)17-6-4-16(5-7-17)12-23-10-3-8-20(26,19(23)25)14-22-11-9-21-18(24)13-22/h4-7,15,26H,3,8-14H2,1-2H3,(H,21,24)
• InChIKey: SQJMRCLZPSJLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• 别名: 4-{[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.4299555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09055359
• LogD (pH = 7.4): 0.9461126
• Log P: 1.0048461
• 摩尔折射率: 100.8695 cm^3
• 极化性: 39.138885 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.57
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5