3-(4-cyanopiperidine-1-carbonyl)-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 413600
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(C#N)CC2)ccc1)NCC1COCC1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCC1COCC1
• InChI: InChI=1S/C18H23N3O4S/c19-11-14-4-7-21(8-5-14)18(22)16-2-1-3-17(10-16)26(23,24)20-12-15-6-9-25-13-15/h1-3,10,14-15,20H,4-9,12-13H2
• InChIKey: CJJOJHIKGORAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyanopiperidine-1-carbonyl)-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4-cyanopiperidine-1-carbonyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
• 别名: 3-[(4-cyanopiperidin-1-yl)carbonyl]-N-(tetrahydrofuran-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25076336
• LogD (pH = 7.4): 0.24950927
• Log P: 0.2507795
• 摩尔折射率: 97.9393 cm^3
• 极化性: 37.839283 Å^3
• 极化表面积: 99.5 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: 1
• Log P: -0.58
• LOG S: -3.03
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4