3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one

• ChemBase编号: 643980
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O2/c1-26-19-12-15-5-2-4-14(15)10-17(19)13-24-9-8-23-21(25)20(24)16-6-3-7-18(22)11-16/h3,6-7,10-12,20H,2,4-5,8-9,13H2,1H3,(H,23,25)
• InChIKey: NYJYICIOLKPLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.407163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4118266
• LogD (pH = 7.4): 3.5646358
• Log P: 3.5669801
• 摩尔折射率: 99.3539 cm^3
• 极化性: 37.939014 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4