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

• ChemBase编号: 334887
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCN(CC1)C1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)C1CCCC1)Cc1ccccc1F
• InChI: InChI=1S/C22H32FN3O2/c23-20-9-4-1-6-18(20)16-26-11-5-10-22(28,21(26)27)17-24-12-14-25(15-13-24)19-7-2-3-8-19/h1,4,6,9,19,28H,2-3,5,7-8,10-17H2
• InChIKey: MYYPWBOGGSVMBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79212457
• LogD (pH = 7.4): 0.8295599
• Log P: 2.3811684
• 摩尔折射率: 108.5239 cm^3
• 极化性: 42.143097 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: 2.12
• LOG S: -2.23
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5