3-cyclopentaneamido-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 513896
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N(Cc1ncccc1C)C)c1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C21H25N3O2/c1-15-7-6-12-22-19(15)14-24(2)21(26)17-10-5-11-18(13-17)23-20(25)16-8-3-4-9-16/h5-7,10-13,16H,3-4,8-9,14H2,1-2H3,(H,23,25)
• InChIKey: BXXSPCLZZQMDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.671978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2225313
• LogD (pH = 7.4): 3.2788053
• Log P: 3.279576
• 摩尔折射率: 103.3687 cm^3
• 极化性: 38.815628 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5