[(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 549131
• 分子式: C22H22ClFN2O2
• 平均质量: 400.8736832
• 单一同位素质量: 400.13538385
• SMILES: c1(c(cc(cc1Cl)CN(Cc1c(OC)cccc1)Cc1cnccc1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C22H22ClFN2O2/c1-27-21-8-4-3-7-18(21)15-26(13-16-6-5-9-25-12-16)14-17-10-19(23)22(28-2)20(24)11-17/h3-12H,13-15H2,1-2H3
• InChIKey: BFZJGWYKPSMOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: (3-chloro-5-fluoro-4-methoxybenzyl)(2-methoxybenzyl)(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3645356
• LogD (pH = 7.4): 4.5004506
• Log P: 4.5773206
• 摩尔折射率: 109.6166 cm^3
• 极化性: 42.238667 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.54
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8