1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 630702
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C26H27N3O3/c30-26(28-22-7-9-25(27-17-22)32-23-4-2-1-3-5-23)20-10-13-29(14-11-20)18-19-6-8-24-21(16-19)12-15-31-24/h1-9,16-17,20H,10-15,18H2,(H,28,30)
• InChIKey: JHOMMQZNDRTTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2988079
• LogD (pH = 7.4): 3.0485482
• Log P: 4.1813445
• 摩尔折射率: 125.4301 cm^3
• 极化性: 47.791065 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: 4.49
• LOG S: -5.24
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6