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

• ChemBase编号: 537971
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCN(CC1)C(C)C)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H33N3O2/c1-17(2)23-12-10-22(11-13-23)16-21(26)8-5-9-24(20(21)25)15-19-7-4-6-18(3)14-19/h4,6-7,14,17,26H,5,8-13,15-16H2,1-3H3
• InChIKey: QHZKRBCPWFCZDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88512105
• LogD (pH = 7.4): 0.8092401
• Log P: 2.170569
• 摩尔折射率: 106.1029 cm^3
• 极化性: 41.298416 Å^3
• 极化表面积: 47.02 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: 1.96
• LOG S: -1.66
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4