5-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 527528
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC(Nc3cc(c(cc3)C)C)CCC1)cc2)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H22N4O3/c1-13-5-7-16(10-14(13)2)21-17-4-3-9-23(12-17)20(25)15-6-8-19-18(11-15)22-27-24(19)26/h5-8,10-11,17,21H,3-4,9,12H2,1-2H3
• InChIKey: JWOKPTSFZYKGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-(3,4-dimethylphenyl)-1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0171583
• LogD (pH = 7.4): 2.1649494
• Log P: 2.1672
• 摩尔折射率: 126.3855 cm^3
• 极化性: 39.03523 Å^3
• 极化表面积: 85.31 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.15
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 3