N,N-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]aniline

• ChemBase编号: 577744
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cc(N(C)C)ccc1
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C20H26N4O/c1-16-15-21-9-8-19(16)23-10-5-11-24(13-12-23)20(25)17-6-4-7-18(14-17)22(2)3/h4,6-9,14-15H,5,10-13H2,1-3H3
• InChIKey: HKPHPKKCJYZMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4814705
• LogD (pH = 7.4): 1.5488708
• Log P: 2.4732306
• 摩尔折射率: 103.6567 cm^3
• 极化性: 38.057323 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.18
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3