5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 581881
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H23N3O/c1-20(2)18-8-7-14(12-19-18)13-21-10-9-17(21)15-5-4-6-16(11-15)22-3/h4-8,11-12,17H,9-10,13H2,1-3H3
• InChIKey: LUSQRAKJRWODOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9455014
• LogD (pH = 7.4): 2.5832148
• Log P: 2.9144752
• 摩尔折射率: 90.8283 cm^3
• 极化性: 34.534924 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.1
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5