N-(2-cyclopentyl-2-phenylethyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 538900
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(NCC(c1ccccc1)C1CCCC1)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCC(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C20H24N2O/c23-20(13-16-7-6-12-21-14-16)22-15-19(18-10-4-5-11-18)17-8-2-1-3-9-17/h1-3,6-9,12,14,18-19H,4-5,10-11,13,15H2,(H,22,23)
• InChIKey: UJUIDYWKDSOIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclopentyl-2-phenylethyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(2-cyclopentyl-2-phenylethyl)-2-(pyridin-3-yl)acetamide
• 别名: N-(2-cyclopentyl-2-phenylethyl)-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.698644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.264119
• LogD (pH = 7.4): 3.3440144
• Log P: 3.3451614
• 摩尔折射率: 92.3162 cm^3
• 极化性: 36.094902 Å^3
• 极化表面积: 41.99 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: 1
• Log P: 3.06
• LOG S: -2.76
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6