[(4-fluorophenyl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 763166
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C22H21FN2O3/c1-26-20-11-22-21(27-15-28-22)10-18(20)14-25(13-17-6-8-24-9-7-17)12-16-2-4-19(23)5-3-16/h2-11H,12-15H2,1H3
• InChIKey: CPAXTBPEAYLOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)[(6-methoxy-1,3-benzodioxol-5-yl)methyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.403414
• LogD (pH = 7.4): 3.650085
• Log P: 3.7541804
• 摩尔折射率: 104.1155 cm^3
• 极化性: 40.294327 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.75
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7