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

• ChemBase编号: 606358
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O3/c1-18(2)20-6-4-19(5-7-20)16-25-9-3-8-22(28,21(25)27)17-24-12-10-23(11-13-24)14-15-26/h4-7,18,26,28H,3,8-17H2,1-2H3
• InChIKey: RZHNNQFBBVHXFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3536199
• LogD (pH = 7.4): 0.4119734
• Log P: 1.4386718
• 摩尔折射率: 112.3774 cm^3
• 极化性: 43.75427 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.29
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7