N-methyl-5-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 435684
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(oc(cc1)CN1CC(C(=O)CCc2ccccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-22-21(25)20-12-10-18(26-20)15-23-13-5-8-17(14-23)19(24)11-9-16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-15H2,1H3,(H,22,25)
• InChIKey: XRLJBCZIAQYIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[3-(3-phenylpropanoyl)-1-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0220387
• LogD (pH = 7.4): 2.5591252
• Log P: 2.8067589
• 摩尔折射率: 101.9461 cm^3
• 极化性: 38.908028 Å^3
• 极化表面积: 62.55 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7