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

• ChemBase编号: 788641
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1cc(O)ccc1)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC(c1cccc(c1)Cl)c1cccc(c1)O)C
• InChI: InChI=1S/C22H27ClN2O2/c1-24-11-9-19(10-12-24)25(2)22(27)15-21(16-5-3-7-18(23)13-16)17-6-4-8-20(26)14-17/h3-8,13-14,19,21,26H,9-12,15H2,1-2H3
• InChIKey: GHXGIZODCKHOAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.491805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52463233
• LogD (pH = 7.4): 2.2618434
• Log P: 3.1796494
• 摩尔折射率: 110.4626 cm^3
• 极化性: 42.804886 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: -4.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5