2-(dimethylamino)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(3-methylphenyl)acetamide

• ChemBase编号: 790068
• 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(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)C(c1cccc(c1)C)N(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-8-7-9-16(12-15)17(20(2)3)18(23)21(4)13-19(14-22)10-5-6-11-19/h7-9,12,17,22H,5-6,10-11,13-14H2,1-4H3
• InChIKey: OKVXUHNWPXOPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.070535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6325047
• LogD (pH = 7.4): 2.225418
• Log P: 2.5253575
• 摩尔折射率: 94.4042 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