methyl[(3-methylpyridin-2-yl)methyl]({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 499816
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(CN(Cc2ncccc2C)C)c(OCCN2CCOCC2)cccc1
• Canonical SMILES: CN(Cc1ncccc1C)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-18-6-5-9-22-20(18)17-23(2)16-19-7-3-4-8-21(19)26-15-12-24-10-13-25-14-11-24/h3-9H,10-17H2,1-2H3
• InChIKey: RDGCNLDDLJWHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-2-yl)methyl]({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: methyl[(3-methylpyridin-2-yl)methyl]({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• 别名: N-methyl-1-(3-methylpyridin-2-yl)-N-[2-(2-morpholin-4-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3598907
• LogD (pH = 7.4): 2.5235553
• Log P: 2.6588094
• 摩尔折射率: 105.1322 cm^3
• 极化性: 41.06061 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -1.26
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8