2-(4-{1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 381578
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C2CCN(c3cc(c4cc(OC)ccc4)ccc3)CC2)CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)C1CCN(CC1)c1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C24H32N2O3/c1-28-23-7-3-5-20(17-23)19-4-2-6-22(16-19)25-11-8-21(9-12-25)26-13-15-29-24(18-26)10-14-27/h2-7,16-17,21,24,27H,8-15,18H2,1H3
• InChIKey: COBAMTOFKNJOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl}morpholin-2-yl)ethanol
• 别名: 2-{4-[1-(3'-methoxy-3-biphenylyl)-4-piperidinyl]-2-morpholinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61274064
• LogD (pH = 7.4): 2.3298187
• Log P: 2.8087742
• 摩尔折射率: 117.4395 cm^3
• 极化性: 46.594414 Å^3
• 极化表面积: 45.17 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: 3.65
• LOG S: -4.2
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6