3-({[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 717574
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H22N2O3/c1-15-10-18-11-17(6-7-20(18)26-15)21(24)23-9-3-5-19(13-23)25-14-16-4-2-8-22-12-16/h2,4,6-8,10-12,19H,3,5,9,13-14H2,1H3
• InChIKey: GFVJECFJDJWGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4951642
• LogD (pH = 7.4): 2.5544872
• Log P: 2.5553126
• 摩尔折射率: 99.631 cm^3
• 极化性: 39.004055 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.18
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4