N-{2-[cyclopentyl(methyl)amino]ethyl}-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)acetamide

• ChemBase编号: 670704
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1C)N(C)C)CCN(C1CCCC1)C
• InChI: InChI=1S/C20H33N3O/c1-16-10-6-9-13-18(16)19(21(2)3)20(24)23(5)15-14-22(4)17-11-7-8-12-17/h6,9-10,13,17,19H,7-8,11-12,14-15H2,1-5H3
• InChIKey: PIIQEDPTCRAOGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.162627
• LogD (pH = 7.4): 0.82974994
• Log P: 3.1317594
• 摩尔折射率: 101.5197 cm^3
• 极化性: 39.58566 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.52
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7