1-(4-fluorophenyl)-2,2-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 389439
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C1(C(C1)(C)C)(C(=O)NCCNc1cnccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C19H22FN3O/c1-18(2)13-19(18,14-5-7-15(20)8-6-14)17(24)23-11-10-22-16-4-3-9-21-12-16/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: YJVQXYTVXOAJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[2-(3-pyridinylamino)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.781791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1731083
• LogD (pH = 7.4): 2.4442146
• Log P: 2.449597
• 摩尔折射率: 92.7238 cm^3
• 极化性: 35.027725 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.81
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6