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

• ChemBase编号: 714294
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCN(CC1)C(C)C)O
• Canonical SMILES: CC(N1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C23H37N3O2/c1-18(2)21-8-6-20(7-9-21)16-26-11-5-10-23(28,22(26)27)17-24-12-14-25(15-13-24)19(3)4/h6-9,18-19,28H,5,10-17H2,1-4H3
• InChIKey: RJWHCWSTVPDPFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15534382
• LogD (pH = 7.4): 1.5381615
• Log P: 2.9021568
• 摩尔折射率: 115.2525 cm^3
• 极化性: 44.983948 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.4
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4