N-(1,4-dioxan-2-ylmethyl)-3-(4-methylpiperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 441847
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(NCC1OCCOC1)c1cc(C(=O)N2CCC(CC2)C)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCC1COCCO1
• InChI: InChI=1S/C18H26N2O5S/c1-14-5-7-20(8-6-14)18(21)15-3-2-4-17(11-15)26(22,23)19-12-16-13-24-9-10-25-16/h2-4,11,14,16,19H,5-10,12-13H2,1H3
• InChIKey: PAKYSBXKZGPLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-(4-methylpiperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-[(4-methylpiperidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.873237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.032605
• LogD (pH = 7.4): 1.0313298
• Log P: 1.0326214
• 摩尔折射率: 98.4632 cm^3
• 极化性: 38.686695 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.66
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4