2-(dimethylamino)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-(3-methylphenyl)acetamide

• ChemBase编号: 665190
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(CCC1(O)CCCC1)C
• Canonical SMILES: CN(C(C(=O)N(CCC1(O)CCCC1)C)c1cccc(c1)C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-8-7-9-16(14-15)17(20(2)3)18(22)21(4)13-12-19(23)10-5-6-11-19/h7-9,14,17,23H,5-6,10-13H2,1-4H3
• InChIKey: NUINPICGECLCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.740873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.513875
• LogD (pH = 7.4): 2.1067948
• Log P: 2.4067414
• 摩尔折射率: 94.5479 cm^3
• 极化性: 36.816124 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.75
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6