N-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 570225
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: c1(C(=O)N2CCC(NS(=O)(=O)C)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O5S/c1-25(21,22)17-14-2-4-19(5-3-14)16(20)13-10-15(24-12-13)11-18-6-8-23-9-7-18/h10,12,14,17H,2-9,11H2,1H3
• InChIKey: AWRBUNYHUCXOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[5-(4-morpholinylmethyl)-3-furoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7505714
• LogD (pH = 7.4): -1.4267646
• Log P: -1.4205556
• 摩尔折射率: 93.3645 cm^3
• 极化性: 36.47858 Å^3
• 极化表面积: 92.09 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: 6
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.95
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4