5-{4-[1-(N,3-dimethylbutanamido)-2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 404452
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CCC(C(N(C(=O)CC(C)C)C)Cc3cc(OC)ccc3)CC1)cc2)[O-]
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C27H34N4O5/c1-18(2)14-26(32)29(3)25(16-19-6-5-7-22(15-19)35-4)20-10-12-30(13-11-20)27(33)21-8-9-24-23(17-21)28-36-31(24)34/h5-9,15,17-18,20,25H,10-14,16H2,1-4H3
• InChIKey: DECXTOGFLJCLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(N,3-dimethylbutanamido)-2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{4-[1-(N,3-dimethylbutanamido)-2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-4-piperidinyl}ethyl)-N,3-dimethylbutanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2982996
• LogD (pH = 7.4): 2.2983
• Log P: 2.2983
• 摩尔折射率: 158.6269 cm^3
• 极化性: 52.831528 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.43
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 6