N,N-dimethyl-2-[5-(morpholin-4-ylmethyl)pyridin-2-yl]aniline

• ChemBase编号: 541506
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(N(C)C)cccc1)c1ncc(CN2CCOCC2)cc1
• Canonical SMILES: CN(c1ccccc1c1ccc(cn1)CN1CCOCC1)C
• InChI: InChI=1S/C18H23N3O/c1-20(2)18-6-4-3-5-16(18)17-8-7-15(13-19-17)14-21-9-11-22-12-10-21/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: FNJWTXJGOCWKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[5-(morpholin-4-ylmethyl)pyridin-2-yl]aniline
• IUPAC传统名: N,N-dimethyl-2-[5-(morpholin-4-ylmethyl)pyridin-2-yl]aniline
• 别名: N,N-dimethyl-2-[5-(morpholin-4-ylmethyl)pyridin-2-yl]aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3729026
• LogD (pH = 7.4): 2.5399745
• Log P: 2.6195893
• 摩尔折射率: 90.7111 cm^3
• 极化性: 35.950035 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.81
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4