3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 624796
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(oc(cc1)CC)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C18H30N2O3/c1-3-16-5-6-17(23-16)14-20-11-8-15(9-12-20)4-7-18(21)19-10-13-22-2/h5-6,15H,3-4,7-14H2,1-2H3,(H,19,21)
• InChIKey: XZMAZJZPMLPGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.543927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2891383
• LogD (pH = 7.4): 0.39936972
• Log P: 1.7730117
• 摩尔折射率: 91.9857 cm^3
• 极化性: 35.595734 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.95
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7