N,N-dimethyl-3-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]aniline

• ChemBase编号: 462378
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O/c1-22(2)19-8-3-7-18(14-19)20(25)24-11-5-10-23(12-13-24)16-17-6-4-9-21-15-17/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3
• InChIKey: DOVGJNZKBFJCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[4-(3-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): -0.062494487
• LogD (pH = 7.4): 1.5146818
• Log P: 1.7931621
• 摩尔折射率: 102.7296 cm^3
• 极化性: 38.525894 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: 0.93
• LOG S: -1.16
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4