N,N-dimethyl-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]aniline

• ChemBase编号: 593203
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)C(=O)N1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H26N4O/c1-22(2)19-6-4-18(5-7-19)20(25)24-13-3-12-23(14-15-24)16-17-8-10-21-11-9-17/h4-11H,3,12-16H2,1-2H3
• InChIKey: UBDFWVKTOFSXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]aniline
• 别名: N,N-dimethyl-4-{[4-(4-pyridinylmethyl)-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): -0.15653548
• LogD (pH = 7.4): 1.4652665
• Log P: 1.7931621
• 摩尔折射率: 102.7296 cm^3
• 极化性: 38.524807 Å^3
• 极化表面积: 39.68 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: 1.14
• LOG S: -1.34
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4