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

• ChemBase编号: 649700
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H26N2O5S/c1-15-18(26-11-10-25-15)19(22)21-9-5-8-17(13-21)12-20-27(23,24)14-16-6-3-2-4-7-16/h2-4,6-7,17,20H,5,8-14H2,1H3
• InChIKey: AZKUMQBDOWUNPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.609782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09463524
• LogD (pH = 7.4): 0.0944016
• Log P: 0.09463889
• 摩尔折射率: 104.0868 cm^3
• 极化性: 40.516975 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.0
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5