4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine

• ChemBase编号: 338258
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(CC(c2cc(ncc2)c2ccncc2)CC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: n1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23N3O2/c1-2-22-23(28-12-11-27-22)13-17(1)15-26-10-6-20(16-26)19-5-9-25-21(14-19)18-3-7-24-8-4-18/h1-5,7-9,13-14,20H,6,10-12,15-16H2
• InChIKey: IARXCVNQRSYLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29632452
• LogD (pH = 7.4): 1.3554424
• Log P: 2.9300802
• 摩尔折射率: 108.1161 cm^3
• 极化性: 43.33739 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.74
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4