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

• ChemBase编号: 341364
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCN(C(=O)C)CC1)O
• Canonical SMILES: CC(=O)N1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H33N3O3/c1-17(2)20-7-5-19(6-8-20)15-25-10-4-9-22(28,21(25)27)16-23-11-13-24(14-12-23)18(3)26/h5-8,17,28H,4,9-16H2,1-3H3
• InChIKey: GWDTZVFWLNJBQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55705106
• LogD (pH = 7.4): 1.0452833
• Log P: 1.3556682
• 摩尔折射率: 110.3563 cm^3
• 极化性: 42.818455 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.95
• LOG S: -3.69
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5