1-(2-fluorophenyl)-N-(3-hydroxypropyl)-2,2-dimethyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 402606
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1ccncc1)CCCO)c1c(F)cccc1
• Canonical SMILES: OCCCN(C(=O)C1(CC1(C)C)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C21H25FN2O2/c1-20(2)15-21(20,17-6-3-4-7-18(17)22)19(26)24(12-5-13-25)14-16-8-10-23-11-9-16/h3-4,6-11,25H,5,12-15H2,1-2H3
• InChIKey: HGVHXPSRLUFHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-(3-hydroxypropyl)-2,2-dimethyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-(3-hydroxypropyl)-2,2-dimethyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-(3-hydroxypropyl)-2,2-dimethyl-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.383501
• LogD (pH = 7.4): 2.4914854
• Log P: 2.493105
• 摩尔折射率: 99.108 cm^3
• 极化性: 38.187145 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.39
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7