4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine

• ChemBase编号: 760230
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: N1(CC(c2cc(ncc2)c2ccncc2)CC1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: n1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H23N3O/c1-2-23-20(7-12-27-23)13-17(1)15-26-11-6-21(16-26)19-5-10-25-22(14-19)18-3-8-24-9-4-18/h1-5,8-10,13-14,21H,6-7,11-12,15-16H2
• InChIKey: ZSYGHZABCGBLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• 别名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07673414
• LogD (pH = 7.4): 1.3792257
• Log P: 3.299165
• 摩尔折射率: 106.9315 cm^3
• 极化性: 42.615387 Å^3
• 极化表面积: 38.25 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: 3.43
• LOG S: -3.73
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4