1-[(3-fluorophenyl)methyl]-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine

• ChemBase编号: 636631
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O3/c1-25-19-13-21-20(26-9-10-27-21)12-17(19)15-24-7-5-23(6-8-24)14-16-3-2-4-18(22)11-16/h2-4,11-13H,5-10,14-15H2,1H3
• InChIKey: PPYVVVYGOQGLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1177219
• LogD (pH = 7.4): 2.6978276
• Log P: 2.9843984
• 摩尔折射率: 102.9004 cm^3
• 极化性: 39.770794 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.63
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5