3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 752434
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(=O)(CC(c1c(Cl)cccc1)c1cc(O)ccc1)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC(c1ccccc1Cl)c1cccc(c1)O)C
• InChI: InChI=1S/C22H27ClN2O2/c1-24-12-10-17(11-13-24)25(2)22(27)15-20(16-6-5-7-18(26)14-16)19-8-3-4-9-21(19)23/h3-9,14,17,20,26H,10-13,15H2,1-2H3
• InChIKey: PCWCHWPQGYKJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.491675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5246329
• LogD (pH = 7.4): 2.261843
• Log P: 3.1796112
• 摩尔折射率: 110.4626 cm^3
• 极化性: 42.80814 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5