4-{[2-(cyclopentyloxy)phenyl]methyl}-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 505015
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1c(OC2CCCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C22H25FN2O2/c23-18-11-9-16(10-12-18)21-22(26)24-13-14-25(21)15-17-5-1-4-8-20(17)27-19-6-2-3-7-19/h1,4-5,8-12,19,21H,2-3,6-7,13-15H2,(H,24,26)
• InChIKey: IYIGGHCULWTVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclopentyloxy)phenyl]methyl}-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(cyclopentyloxy)phenyl]methyl}-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[2-(cyclopentyloxy)benzyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.274129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7887304
• LogD (pH = 7.4): 3.9121692
• Log P: 3.9139965
• 摩尔折射率: 102.8859 cm^3
• 极化性: 39.93402 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5