1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 631806
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CN(CC(=O)N1CCOC(C1)c1ccc(cc1)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H22ClN3O2/c1-22(12-15-3-2-8-21-11-15)14-19(24)23-9-10-25-18(13-23)16-4-6-17(20)7-5-16/h2-8,11,18H,9-10,12-14H2,1H3
• InChIKey: OXCNQXBVUKWFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72776055
• LogD (pH = 7.4): 1.9001637
• Log P: 1.9851474
• 摩尔折射率: 98.3061 cm^3
• 极化性: 38.311665 Å^3
• 极化表面积: 45.67 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: 2.91
• LOG S: -3.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5