N-{[1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 770035
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CCC(CNC(=O)C)CC1)C)C
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H27N3O4S/c1-13(20)17-10-14-6-8-19(9-7-14)12-16-5-4-15(23-16)11-18(2)24(3,21)22/h4-5,14H,6-12H2,1-3H3,(H,17,20)
• InChIKey: ADEZCLOHRWASJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)piperidin-4-yl]methyl}acetamide
• 别名: N-({1-[(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)methyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.352659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.65419
• LogD (pH = 7.4): -1.8816283
• Log P: -0.9511546
• 摩尔折射率: 92.9276 cm^3
• 极化性: 36.65813 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.95
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6