({3-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 353481
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(C(N(C)C)C)cc(CN(Cc2ncccc2C)C)ccc1
• Canonical SMILES: CN(Cc1ncccc1C)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C19H27N3/c1-15-8-7-11-20-19(15)14-22(5)13-17-9-6-10-18(12-17)16(2)21(3)4/h6-12,16H,13-14H2,1-5H3
• InChIKey: MVFPUFBFGLURFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: ({3-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-[3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6327853
• LogD (pH = 7.4): 1.3635564
• Log P: 3.3743083
• 摩尔折射率: 94.5369 cm^3
• 极化性: 36.799305 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.55
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6