4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzonitrile

• ChemBase编号: 768322
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: N#Cc1ccc(CN(Cc2c(OC)cccc2)Cc2cnccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C22H21N3O/c1-26-22-7-3-2-6-21(22)17-25(16-20-5-4-12-24-14-20)15-19-10-8-18(13-23)9-11-19/h2-12,14H,15-17H2,1H3
• InChIKey: JJTFMORKDHWMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzonitrile
• IUPAC传统名: 4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzonitrile
• 别名: 4-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2581205
• LogD (pH = 7.4): 3.6746345
• Log P: 3.8443413
• 摩尔折射率: 103.8538 cm^3
• 极化性: 40.043873 Å^3
• 极化表面积: 49.15 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.45
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 7