1-(4-fluorophenyl)-2,2-dimethyl-N-[(2-methylpyridin-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 768991
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1cc(ncc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1ccnc(c1)C
• InChI: InChI=1S/C19H21FN2O/c1-13-10-14(8-9-21-13)11-22-17(23)19(12-18(19,2)3)15-4-6-16(20)7-5-15/h4-10H,11-12H2,1-3H3,(H,22,23)
• InChIKey: XJFBLYBXVKHSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[(2-methylpyridin-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[(2-methylpyridin-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.591826
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6296277
• LogD (pH = 7.4): 3.0222373
• Log P: 3.0309412
• 摩尔折射率: 87.6451 cm^3
• 极化性: 33.802113 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.56
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4