3-(3-cyanopiperidine-1-carbonyl)-N-[2-(1H-imidazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 621666
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C#N)CCC2)ccc1)NCCn1cncc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCCn1cncc1
• InChI: InChI=1S/C18H21N5O3S/c19-12-15-3-2-8-23(13-15)18(24)16-4-1-5-17(11-16)27(25,26)21-7-10-22-9-6-20-14-22/h1,4-6,9,11,14-15,21H,2-3,7-8,10,13H2
• InChIKey: IUBPULCLECONBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyanopiperidine-1-carbonyl)-N-[2-(1H-imidazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(3-cyanopiperidine-1-carbonyl)-N-[2-(imidazol-1-yl)ethyl]benzenesulfonamide
• 别名: 3-[(3-cyanopiperidin-1-yl)carbonyl]-N-[2-(1H-imidazol-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.876947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23687199
• LogD (pH = 7.4): 0.22620259
• Log P: 0.29483896
• 摩尔折射率: 101.1321 cm^3
• 极化性: 38.754086 Å^3
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -3.04
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 5