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

• ChemBase编号: 824269
• 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)Oc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H22N2O3/c1-14-5-6-18-15(2)20(26-19(18)12-14)21(24)23-10-7-16(8-11-23)25-17-4-3-9-22-13-17/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3
• InChIKey: IZGYISPFYRTHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}pyridine
• IUPAC传统名: 3-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}pyridine
• 别名: 3-({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): 2.7435033
• LogD (pH = 7.4): 2.8107967
• Log P: 2.8117442
• 摩尔折射率: 99.5581 cm^3
• 极化性: 38.92497 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: 2.57
• LOG S: -3.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3