4-(2-methyl-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propan-2-yl)morpholine

• ChemBase编号: 817552
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(C1)c1ccnc(c1)c1ccncc1)C
• InChI: InChI=1S/C22H30N4O/c1-22(2,26-11-13-27-14-12-26)17-25-10-6-20(16-25)19-5-9-24-21(15-19)18-3-7-23-8-4-18/h3-5,7-9,15,20H,6,10-14,16-17H2,1-2H3
• InChIKey: MUCJIFSFQYEQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propan-2-yl)morpholine
• IUPAC传统名: 4-(2-methyl-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propan-2-yl)morpholine
• 别名: 4-[1-(2-methyl-2-morpholin-4-ylpropyl)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): -1.3573322
• LogD (pH = 7.4): -0.30418205
• Log P: 2.1897702
• 摩尔折射率: 108.6967 cm^3
• 极化性: 43.835976 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.38
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5