1-[3-(furan-2-yl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 831618
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: N1(C(=O)CCc2occc2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1ccco1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H25N3O4/c28-23(12-11-19-8-5-15-30-19)27-14-4-6-18(17-27)24(29)26-21-9-1-2-10-22(21)31-20-7-3-13-25-16-20/h1-3,5,7-10,13,15-16,18H,4,6,11-12,14,17H2,(H,26,29)
• InChIKey: MKOHJJMSVUFKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(furan-2-yl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(furan-2-yl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[3-(2-furyl)propanoyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4997616
• LogD (pH = 7.4): 2.5456147
• Log P: 2.5462463
• 摩尔折射率: 116.7162 cm^3
• 极化性: 44.476444 Å^3
• 极化表面积: 84.67 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: 2.28
• LOG S: -4.65
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7