2-(dimethylamino)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(2-methylphenyl)acetamide

• ChemBase编号: 578149
• 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)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C20H33N3O2/c1-16-7-5-6-8-18(16)19(22(2)3)20(24)21-15-17-9-11-23(12-10-17)13-14-25-4/h5-8,17,19H,9-15H2,1-4H3,(H,21,24)
• InChIKey: NNYUJKMEYIKUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.78728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0992699
• LogD (pH = 7.4): 0.11267021
• Log P: 1.9751683
• 摩尔折射率: 103.5033 cm^3
• 极化性: 40.259087 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8