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

• ChemBase编号: 695916
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-4-23-12-14-24(15-13-23)17-22(27)10-5-11-25(21(22)26)16-19-6-8-20(9-7-19)18(2)3/h6-9,18,27H,4-5,10-17H2,1-3H3
• InChIKey: MOTNQGWLRXXKJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48824644
• LogD (pH = 7.4): 1.238134
• Log P: 2.4855819
• 摩尔折射率: 110.8337 cm^3
• 极化性: 43.140182 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: 2.58
• LOG S: -2.36
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4