4-methoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 771542
• 分子式: C19H26N2O6S
• 平均质量: 410.48454
• 单一同位素质量: 410.15115756
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CNS(=O)(=O)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C19H26N2O6S/c1-14-18(27-11-10-26-14)19(22)21-9-3-4-15(13-21)12-20-28(23,24)17-7-5-16(25-2)6-8-17/h5-8,15,20H,3-4,9-13H2,1-2H3
• InChIKey: MZKHSINLNPWURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17482644
• LogD (pH = 7.4): 0.17449068
• Log P: 0.17483139
• 摩尔折射率: 105.9626 cm^3
• 极化性: 41.194283 Å^3
• 极化表面积: 94.17 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: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.53
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 4