N-[2-(oxan-2-yl)ethyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 833112
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCCC2)ccc1)NCCC1OCCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCC1CCCCO1)N1CCCCC1
• InChI: InChI=1S/C19H28N2O4S/c22-19(21-12-3-1-4-13-21)16-7-6-9-18(15-16)26(23,24)20-11-10-17-8-2-5-14-25-17/h6-7,9,15,17,20H,1-5,8,10-14H2
• InChIKey: CJYGWNMMKHLXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxan-2-yl)ethyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(oxan-2-yl)ethyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
• 别名: 3-(piperidin-1-ylcarbonyl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.881371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8744125
• LogD (pH = 7.4): 1.8731608
• Log P: 1.8744286
• 摩尔折射率: 101.8475 cm^3
• 极化性: 39.79543 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.27
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5