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

• ChemBase编号: 786864
• 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(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H22N2O3/c1-15-11-17-12-16(7-8-20(17)26-15)21(24)23-10-4-6-19(13-23)25-14-18-5-2-3-9-22-18/h2-3,5,7-9,11-12,19H,4,6,10,13-14H2,1H3
• InChIKey: YJZRIVUIFABPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({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): 2.628645
• LogD (pH = 7.4): 2.636681
• Log P: 2.6367846
• 摩尔折射率: 99.1088 cm^3
• 极化性: 39.00519 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