2-(morpholin-4-yl)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 784126
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1CC=C(CC1)c1ccccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-22(25-11-8-19(9-12-25)18-5-2-1-3-6-18)21(20-7-4-10-23-17-20)24-13-15-27-16-14-24/h1-8,10,17,21H,9,11-16H2
• InChIKey: CHGVDIHBOHTEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-oxo-2-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)-1-pyridin-3-ylethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7647929
• LogD (pH = 7.4): 1.9658151
• Log P: 1.9690694
• 摩尔折射率: 106.4454 cm^3
• 极化性: 41.081966 Å^3
• 极化表面积: 45.67 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: 2.27
• LOG S: -2.49
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4