2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 851170
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCOC(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN3O2/c1-13(2)22-19(24)15-7-8-21-18(11-15)23-9-10-25-17(12-23)14-3-5-16(20)6-4-14/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: RARMJMHPLNIKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-[2-(4-fluorophenyl)morpholin-4-yl]-N-isopropylpyridine-4-carboxamide
• 别名: 2-[2-(4-fluorophenyl)morpholin-4-yl]-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.414903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.959776
• LogD (pH = 7.4): 3.013483
• Log P: 3.0142157
• 摩尔折射率: 95.3594 cm^3
• 极化性: 35.522987 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.41
• LOG S: -2.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4