2-[methyl(pyridin-3-ylmethyl)amino]-N-[(1-phenylcyclopentyl)methyl]acetamide

• ChemBase编号: 561202
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C1(CNC(=O)CN(Cc2cnccc2)C)(c2ccccc2)CCCC1
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-24(15-18-8-7-13-22-14-18)16-20(25)23-17-21(11-5-6-12-21)19-9-3-2-4-10-19/h2-4,7-10,13-14H,5-6,11-12,15-17H2,1H3,(H,23,25)
• InChIKey: YIBSLCSBEFBGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[(1-phenylcyclopentyl)methyl]acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[(1-phenylcyclopentyl)methyl]acetamide
• 别名: N~2~-methyl-N~1~-[(1-phenylcyclopentyl)methyl]-N~2~-(pyridin-3-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.546126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5654649
• LogD (pH = 7.4): 2.6971745
• Log P: 2.7732062
• 摩尔折射率: 100.8844 cm^3
• 极化性: 39.46184 Å^3
• 极化表面积: 45.23 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: 3.24
• LOG S: -3.13
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7