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

• ChemBase编号: 775199
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCc2occc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCc1ccco1
• InChI: InChI=1S/C21H28N2O4/c1-16-6-8-19(27-16)14-22-20(24)10-7-17-4-2-12-23(15-17)21(25)11-9-18-5-3-13-26-18/h3,5-6,8,13,17H,2,4,7,9-12,14-15H2,1H3,(H,22,24)
• InChIKey: DJVFEOJPUHUDPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.909541
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7855603
• LogD (pH = 7.4): 1.7855604
• Log P: 1.7855605
• 摩尔折射率: 102.4802 cm^3
• 极化性: 39.2254 Å^3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 8
• 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: -4.27
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 8