3-(6-methoxynaphthalene-2-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 460968
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H24N2O4S/c1-20(2)26(23,24)21-10-4-5-17(13-21)19(22)16-7-6-15-12-18(25-3)9-8-14(15)11-16/h6-9,11-12,17H,4-5,10,13H2,1-3H3
• InChIKey: AWRIJRJNRKRHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-(6-methoxy-2-naphthoyl)-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 16.154198
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7184616
• LogD (pH = 7.4): 1.718463
• Log P: 1.718463
• 摩尔折射率: 101.3868 cm^3
• 极化性: 41.236595 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.37
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2