methyl 2-[(1-benzoylpiperidin-4-yl)amino]-2-(3-methylphenyl)acetate

• ChemBase编号: 718325
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC(NC(C(=O)OC)c2cc(ccc2)C)CC1)c1ccccc1
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-16-7-6-10-18(15-16)20(22(26)27-2)23-19-11-13-24(14-12-19)21(25)17-8-4-3-5-9-17/h3-10,15,19-20,23H,11-14H2,1-2H3
• InChIKey: VJRFDQIVKLRLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-benzoylpiperidin-4-yl)amino]-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-[(1-benzoylpiperidin-4-yl)amino]-2-(3-methylphenyl)acetate
• 别名: methyl [(1-benzoylpiperidin-4-yl)amino](3-methylphenyl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3086889
• LogD (pH = 7.4): 2.968457
• Log P: 2.9887247
• 摩尔折射率: 105.339 cm^3
• 极化性: 40.80887 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6