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

• ChemBase编号: 464562
• 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)CCC)O
• Canonical SMILES: CCCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H37N3O2/c1-4-11-24-13-15-25(16-14-24)18-23(28)10-5-12-26(22(23)27)17-20-6-8-21(9-7-20)19(2)3/h6-9,19,28H,4-5,10-18H2,1-3H3
• InChIKey: OVERTRPUXAPUEI-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-propylpiperazin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-[(4-propylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-[(4-propylpiperazin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018932588
• LogD (pH = 7.4): 1.6882178
• Log P: 3.008104
• 摩尔折射率: 115.3577 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.41
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7