4-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}pyridine

• ChemBase编号: 492163
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C21H22N2O3/c1-14-3-4-18-15(2)20(26-19(18)13-14)21(24)23-11-7-17(8-12-23)25-16-5-9-22-10-6-16/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3
• InChIKey: LAHNXMIQVHIRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}pyridine
• IUPAC传统名: 4-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}pyridine
• 别名: 4-({1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0915294
• LogD (pH = 7.4): 2.7688706
• Log P: 2.8117442
• 摩尔折射率: 99.5581 cm^3
• 极化性: 38.92163 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.88
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3