2-(dimethylamino)-N-[1-(hydroxymethyl)cyclopentyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 778280
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(NC1(CO)CCCC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: OCC1(CCCC1)NC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-6-8-14(9-7-13)15(19(2)3)16(21)18-17(12-20)10-4-5-11-17/h6-9,15,20H,4-5,10-12H2,1-3H3,(H,18,21)
• InChIKey: ZLQNRIDESDVWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[1-(hydroxymethyl)cyclopentyl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[1-(hydroxymethyl)cyclopentyl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[1-(hydroxymethyl)cyclopentyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.745457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24816447
• LogD (pH = 7.4): 1.8323351
• Log P: 2.1231055
• 摩尔折射率: 84.7858 cm^3
• 极化性: 33.12941 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.96
• LOG S: -2.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5