N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 651140
• 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)N(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CC1(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H21FN2O/c1-19(2)11-17(19)18(23)22(13-15-7-9-21-10-8-15)12-14-3-5-16(20)6-4-14/h3-10,17H,11-13H2,1-2H3
• InChIKey: ZJKBFYWUBWQNJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0483015
• LogD (pH = 7.4): 3.1562824
• Log P: 3.157902
• 摩尔折射率: 87.9669 cm^3
• 极化性: 33.878128 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.5
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5