N-[(5-methylfuran-2-yl)methyl]-3-{1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}propanamide

• ChemBase编号: 537955
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)/C=C/c1ccccc1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N2O4S/c1-18-9-11-21(28-18)16-23-22(25)12-10-20-8-5-14-24(17-20)29(26,27)15-13-19-6-3-2-4-7-19/h2-4,6-7,9,11,13,15,20H,5,8,10,12,14,16-17H2,1H3,(H,23,25)/b15-13+
• InChIKey: RGNRPHUAJKZHBN-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-(1-{[(E)-2-phenylvinyl]sulfonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.65347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4328384
• LogD (pH = 7.4): 2.4328382
• Log P: 2.4328384
• 摩尔折射率: 114.1389 cm^3
• 极化性: 44.435425 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.37
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7