[(4-fluorophenyl)methyl][(1-methyl-1H-1,3-benzodiazol-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 660226
• 分子式: C22H21FN4
• 平均质量: 360.4273432
• 单一同位素质量: 360.17502491
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1nc2c(n1C)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H21FN4/c1-26-21-5-3-2-4-20(21)25-22(26)16-27(15-18-10-12-24-13-11-18)14-17-6-8-19(23)9-7-17/h2-13H,14-16H2,1H3
• InChIKey: AQDYGLQNRHZIQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.51
• 极化表面积: 33.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8760557
• LogD (pH = 7.4): 3.8253326
• Log P: 3.8717191
• 摩尔折射率: 105.0196 cm^3
• 极化性: 41.413296 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6