N-(1-methanesulfonylpiperidin-4-yl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 389611
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(oc2)CN2CCOCC2)CC1)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O5S/c1-25(21,22)19-4-2-14(3-5-19)17-16(20)13-10-15(24-12-13)11-18-6-8-23-9-7-18/h10,12,14H,2-9,11H2,1H3,(H,17,20)
• InChIKey: JDIDKNOHQADJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[1-(methylsulfonyl)piperidin-4-yl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.034931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7515755
• LogD (pH = 7.4): -1.4267626
• Log P: -1.4205556
• 摩尔折射率: 93.3645 cm^3
• 极化性: 36.478703 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: -0.72
• LOG S: -2.6
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4