2-[2-(4-chlorophenyl)morpholin-4-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 533622
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(c(N2CC(c3ccc(cc3)Cl)OCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C18H20ClN3O2/c1-21(2)18(23)15-4-3-9-20-17(15)22-10-11-24-16(12-22)13-5-7-14(19)8-6-13/h3-9,16H,10-12H2,1-2H3
• InChIKey: OZGSRDNAVDMUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7958734
• LogD (pH = 7.4): 2.923926
• Log P: 2.9258516
• 摩尔折射率: 95.6771 cm^3
• 极化性: 35.88466 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.89
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3