1-[(4,5-dimethylfuran-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 471132
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: C(=O)(C1CN(Cc2oc(c(c2)C)C)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1oc(c(c1)C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H27N3O3/c1-17-13-21(29-18(17)2)16-27-12-6-7-19(15-27)24(28)26-22-9-3-4-10-23(22)30-20-8-5-11-25-14-20/h3-5,8-11,13-14,19H,6-7,12,15-16H2,1-2H3,(H,26,28)
• InChIKey: PNJCKCRWKXMLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[(4,5-dimethyl-2-furyl)methyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.2177725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64693964
• LogD (pH = 7.4): 2.4278283
• Log P: 3.6338067
• 摩尔折射率: 117.7716 cm^3
• 极化性: 44.6273 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.95
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6