N-({5-[(3-benzoylpiperidin-1-yl)methyl]furan-2-yl}methyl)-N-methylmethanesulfonamide

• ChemBase编号: 574490
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(C(=O)c2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C20H26N2O4S/c1-21(27(2,24)25)14-18-10-11-19(26-18)15-22-12-6-9-17(13-22)20(23)16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,6,9,12-15H2,1-2H3
• InChIKey: PVDADBNMNOQAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-benzoylpiperidin-1-yl)methyl]furan-2-yl}methyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-({5-[(3-benzoylpiperidin-1-yl)methyl]furan-2-yl}methyl)-N-methylmethanesulfonamide
• 别名: N-({5-[(3-benzoyl-1-piperidinyl)methyl]-2-furyl}methyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.49362
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7203809
• LogD (pH = 7.4): 1.0067731
• Log P: 1.5414774
• 摩尔折射率: 105.329 cm^3
• 极化性: 41.36882 Å^3
• 极化表面积: 70.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.98
• 极化表面积: 70.83 Å^2