1-(4-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 516049
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C1(CC1)(C(=O)NCC(N1CCOCC1)c1ncccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H24FN3O2/c22-17-6-4-16(5-7-17)21(8-9-21)20(26)24-15-19(18-3-1-2-10-23-18)25-11-13-27-14-12-25/h1-7,10,19H,8-9,11-15H2,(H,24,26)
• InChIKey: SVNVJQJBJAOMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.67086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3241003
• LogD (pH = 7.4): 2.4049416
• Log P: 2.4060771
• 摩尔折射率: 100.3466 cm^3
• 极化性: 39.06476 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.1
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6