3-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 420521
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: C(=O)(N1CC(CC(c2ccccc2)c2ccccc2)OCC1)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N2O3/c27-24(21-12-7-13-26(28)17-21)25-14-15-29-22(18-25)16-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,17,22-23H,14-16,18H2
• InChIKey: KBUAFFXYMQHMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]pyridin-1-ium-1-olate
• 别名: 2-(2,2-diphenylethyl)-4-[(1-oxido-3-pyridinyl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 19.99899
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5131989
• LogD (pH = 7.4): 2.5132015
• Log P: 2.5132015
• 摩尔折射率: 113.4421 cm^3
• 极化性: 42.844814 Å^3
• 极化表面积: 56.48 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.13
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 5