N-[4-(furan-2-yl)phenyl]-3-(methanesulfonylmethyl)piperidine-1-carboxamide

• ChemBase编号: 349903
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C18H22N2O4S/c1-25(22,23)13-14-4-2-10-20(12-14)18(21)19-16-8-6-15(7-9-16)17-5-3-11-24-17/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H,19,21)
• InChIKey: JDZMHYHFAQJFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.049438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2222464
• LogD (pH = 7.4): 1.2222455
• Log P: 1.2222464
• 摩尔折射率: 97.5504 cm^3
• 极化性: 38.654938 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.28
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4