2-(dimethylamino)-N-(2-methoxyethyl)-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 745031
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C(c1ccccc1C)N(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O2/c1-16-8-6-7-9-18(16)19(21(2)3)20(24)23(14-15-25-5)17-10-12-22(4)13-11-17/h6-9,17,19H,10-15H2,1-5H3
• InChIKey: PTWLWNVWQRPCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methoxyethyl)-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methoxyethyl)-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)acetamide
• 别名: 2-(dimethylamino)-N-(2-methoxyethyl)-2-(2-methylphenyl)-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0500193
• LogD (pH = 7.4): 0.32326463
• Log P: 1.7382437
• 摩尔折射率: 103.582 cm^3
• 极化性: 40.259087 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7