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

• ChemBase编号: 511385
• 分子式: C18H18Cl2N2O2
• 平均质量: 365.25372
• 单一同位素质量: 364.07453319
• SMILES: N1(C(=O)CCc2cnccc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCc1cccnc1
• InChI: InChI=1S/C18H18Cl2N2O2/c19-15-5-4-14(10-16(15)20)17-12-22(8-9-24-17)18(23)6-3-13-2-1-7-21-11-13/h1-2,4-5,7,10-11,17H,3,6,8-9,12H2
• InChIKey: XCDCTPWTKVKYTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1602173
• LogD (pH = 7.4): 3.2508068
• Log P: 3.2521288
• 摩尔折射率: 94.3922 cm^3
• 极化性: 36.872818 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