3-(3-cyanopiperidine-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 368489
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)N2CC(C#N)CCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1[nH]ccn1
• InChI: InChI=1S/C17H19N5O3S/c18-10-13-3-2-8-22(12-13)17(23)14-4-1-5-15(9-14)26(24,25)21-11-16-19-6-7-20-16/h1,4-7,9,13,21H,2-3,8,11-12H2,(H,19,20)
• InChIKey: GTYJYLUWNWQGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.85714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55535376
• LogD (pH = 7.4): 0.041823063
• Log P: 0.06708159
• 摩尔折射率: 96.086 cm^3
• 极化性: 36.922436 Å^3
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.66
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 4