1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 369431
• 分子式: C18H18Cl2N2O2
• 平均质量: 365.25372
• 单一同位素质量: 364.07453319
• SMILES: N1(C(=O)CCc2ccncc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCc1ccncc1
• InChI: InChI=1S/C18H18Cl2N2O2/c19-15-3-2-14(11-16(15)20)17-12-22(9-10-24-17)18(23)4-1-13-5-7-21-8-6-13/h2-3,5-8,11,17H,1,4,9-10,12H2
• InChIKey: LGBLDEPSAHMEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 2-(3,4-dichlorophenyl)-4-(3-pyridin-4-ylpropanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1355634
• LogD (pH = 7.4): 3.250388
• Log P: 3.2521288
• 摩尔折射率: 94.3922 cm^3
• 极化性: 36.872673 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4