3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 543218
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCN(CC1)C1CCCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32FN3O2/c23-19-8-6-18(7-9-19)16-26-11-3-10-22(28,21(26)27)17-24-12-14-25(15-13-24)20-4-1-2-5-20/h6-9,20,28H,1-5,10-17H2
• InChIKey: KBLNRRZTUWUPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(4-cyclopentyl-1-piperazinyl)methyl]-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

Provided by Chembridge

• LOG S: -2.3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.12

JChem

• 摩尔折射率: 108.5239 cm^3
• 极化性: 42.143246 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
• Acid pKa: 12.4418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79925114
• LogD (pH = 7.4): 0.81697226
• Log P: 2.3811684