3-(4-methoxy-2-methylbenzoyl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 412795
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N2O4S/c1-12-10-14(22-4)7-8-15(12)16(19)13-6-5-9-18(11-13)23(20,21)17(2)3/h7-8,10,13H,5-6,9,11H2,1-4H3
• InChIKey: JAVPVSVDCSGPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-(4-methoxy-2-methylbenzoyl)-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 16.51307
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2424062
• LogD (pH = 7.4): 1.2424076
• Log P: 1.2424077
• 摩尔折射率: 89.9778 cm^3
• 极化性: 35.529663 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: 2.45
• LOG S: -3.48
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2