5-(4-{1-[N-methyl-1-(1-methyl-1H-pyrazol-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 590148
• 分子式: C26H28N6O4
• 平均质量: 488.53832
• 单一同位素质量: 488.21720341
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CCC(C(N(C(=O)c3nn(cc3)C)C)Cc3ccccc3)CC1)cc2)[O-]
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1ccc2c(c1)no[n+]2[O-])Cc1ccccc1)C
• InChI: InChI=1S/C26H28N6O4/c1-29-13-12-21(27-29)26(34)30(2)24(16-18-6-4-3-5-7-18)19-10-14-31(15-11-19)25(33)20-8-9-23-22(17-20)28-36-32(23)35/h3-9,12-13,17,19,24H,10-11,14-16H2,1-2H3
• InChIKey: PIXMNVCBBVUQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1-[N-methyl-1-(1-methyl-1H-pyrazol-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-(4-{1-[N-methyl-1-(1-methylpyrazol-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N,1-dimethyl-N-(1-{1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5993985
• LogD (pH = 7.4): 1.5993999
• Log P: 1.5994
• 摩尔折射率: 167.5891 cm^3
• 极化性: 50.9185 Å^3
• 极化表面积: 111.41 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: 8
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.57
• 极化表面积: 111.41 Å^2
• 可自由旋转的化学键: 6