1-(3-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}benzoyl)piperidine-4-carbonitrile

• ChemBase编号: 439125
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc(C(=O)N2CCC(C#N)CC2)ccc1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C19H26N4O3S/c1-21(2)17-8-11-23(14-17)27(25,26)18-5-3-4-16(12-18)19(24)22-9-6-15(13-20)7-10-22/h3-5,12,15,17H,6-11,14H2,1-2H3
• InChIKey: MHDODOIHZBSMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}benzoyl)piperidine-4-carbonitrile
• IUPAC传统名: 1-{3-[3-(dimethylamino)pyrrolidin-1-ylsulfonyl]benzoyl}piperidine-4-carbonitrile
• 别名: 1-(3-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}benzoyl)piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9183248
• LogD (pH = 7.4): -0.17377046
• Log P: 0.42252705
• 摩尔折射率: 104.828 cm^3
• 极化性: 40.476044 Å^3
• 极化表面积: 84.72 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: 0
• Log P: -0.05
• LOG S: -3.58
• 极化表面积: 84.72 Å^2
• 可自由旋转的化学键: 3