1-(4-fluorophenyl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 630410
• 分子式: C23H21FN2O2
• 平均质量: 376.4234432
• 单一同位素质量: 376.15870614
• SMILES: C1(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN2O2/c1-28-20-8-2-16(3-9-20)21(17-10-14-25-15-11-17)26-22(27)23(12-13-23)18-4-6-19(24)7-5-18/h2-11,14-15,21H,12-13H2,1H3,(H,26,27)
• InChIKey: XAYAMTJFPBCOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[(4-methoxyphenyl)(4-pyridinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.162999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8327892
• LogD (pH = 7.4): 3.9375045
• Log P: 3.9390738
• 摩尔折射率: 104.7759 cm^3
• 极化性: 40.460464 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.19
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6