N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 644409
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC(CNC(=O)C(c2c(C)cccc2)N(C)C)CC1)C1CC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H31N3O2/c1-15-6-4-5-7-18(15)19(23(2)3)20(25)22-14-16-10-12-24(13-11-16)21(26)17-8-9-17/h4-7,16-17,19H,8-14H2,1-3H3,(H,22,25)
• InChIKey: MNFIRPAGDRYVNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.646226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12954062
• LogD (pH = 7.4): 1.7255478
• Log P: 2.0288343
• 摩尔折射率: 104.1302 cm^3
• 极化性: 40.35587 Å^3
• 极化表面积: 52.65 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: 2.1
• LOG S: -3.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6