3-(4-{1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

• ChemBase编号: 648259
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: Oc1cccc(c1)c1nccc(c1)C1CCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-23(2,26-10-12-28-13-11-26)17-25-9-7-20(16-25)18-6-8-24-22(15-18)19-4-3-5-21(27)14-19/h3-6,8,14-15,20,27H,7,9-13,16-17H2,1-2H3
• InChIKey: HONTZRKEXIWQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• IUPAC传统名: 3-(4-{1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• 别名: 3-{4-[1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]pyridin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.450421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42352754
• LogD (pH = 7.4): 0.6364507
• Log P: 2.3436582
• 摩尔折射率: 112.8345 cm^3
• 极化性: 45.32991 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 2.69
• LOG S: -2.69
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5