1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 677397
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: C(=O)(C1CN(Cc2cc3c(OCC3)cc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc2c(c1)CCO2)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C26H27N3O3/c30-26(28-23-7-1-2-8-25(23)32-22-6-3-12-27-16-22)21-5-4-13-29(18-21)17-19-9-10-24-20(15-19)11-14-31-24/h1-3,6-10,12,15-16,21H,4-5,11,13-14,17-18H2,(H,28,30)
• InChIKey: QOKUGQVFTXJHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7234683
• LogD (pH = 7.4): 2.494267
• Log P: 3.7427945
• 摩尔折射率: 124.9626 cm^3
• 极化性: 47.78846 Å^3
• 极化表面积: 63.69 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: 3.88
• LOG S: -4.68
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6