N-(6-phenoxypyridin-3-yl)-1-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 505244
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCc1ccccc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c29-25(21-14-17-28(18-15-21)16-13-20-7-3-1-4-8-20)27-22-11-12-24(26-19-22)30-23-9-5-2-6-10-23/h1-12,19,21H,13-18H2,(H,27,29)
• InChIKey: YIHCYXXRHBXREE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.890427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3092757
• LogD (pH = 7.4): 2.8139765
• Log P: 4.5877886
• 摩尔折射率: 120.4123 cm^3
• 极化性: 46.022774 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7