N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]cyclopentanamine

• ChemBase编号: 731646
• 分子式: C19H24N2
• 平均质量: 280.40726
• 单一同位素质量: 280.19394878
• SMILES: c1(C(NC2CCCC2)c2cnccc2)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC1CCCC1)C
• InChI: InChI=1S/C19H24N2/c1-14-9-10-15(2)18(12-14)19(16-6-5-11-20-13-16)21-17-7-3-4-8-17/h5-6,9-13,17,19,21H,3-4,7-8H2,1-2H3
• InChIKey: LFOPHHTZKYSGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]cyclopentanamine
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]cyclopentanamine
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3846462
• LogD (pH = 7.4): 2.753298
• Log P: 4.4797072
• 摩尔折射率: 87.9275 cm^3
• 极化性: 34.459682 Å^3
• 极化表面积: 24.92 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: 3.78
• LOG S: -2.17
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4