2-(dimethylamino)-2-(2-methylphenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 559897
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCC1(CCCC1)N1CCCCC1)C
• InChI: InChI=1S/C22H35N3O/c1-18-11-5-6-12-19(18)20(24(2)3)21(26)23-17-22(13-7-8-14-22)25-15-9-4-10-16-25/h5-6,11-12,20H,4,7-10,13-17H2,1-3H3,(H,23,26)
• InChIKey: LFQPHCATNADCMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.806237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2286065
• LogD (pH = 7.4): 1.613852
• Log P: 3.6822183
• 摩尔折射率: 108.6546 cm^3
• 极化性: 42.540077 Å^3
• 极化表面积: 35.58 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: 4.01
• LOG S: -5.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6