1-(4-chlorophenyl)-N-propyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 838865
• 分子式: C19H21ClN2O
• 平均质量: 328.83584
• 单一同位素质量: 328.13424098
• SMILES: C1(C(=O)N(Cc2cnccc2)CCC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCCN(C(=O)C1(CC1)c1ccc(cc1)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H21ClN2O/c1-2-12-22(14-15-4-3-11-21-13-15)18(23)19(9-10-19)16-5-7-17(20)8-6-16/h3-8,11,13H,2,9-10,12,14H2,1H3
• InChIKey: RXCOBEDQODESHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-propyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-propyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-propyl-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8045797
• LogD (pH = 7.4): 3.8758445
• Log P: 3.876854
• 摩尔折射率: 92.7876 cm^3
• 极化性: 36.088642 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.27
• LOG S: -3.09
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6