2-(2,2-diphenylethyl)-4-[2-(1H-pyrazol-4-yl)ethyl]morpholine

• ChemBase编号: 630456
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1[nH]cc(c1)CCN1CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)CC1OCCN(C1)CCc1c[nH]nc1
• InChI: InChI=1S/C23H27N3O/c1-3-7-20(8-4-1)23(21-9-5-2-6-10-21)15-22-18-26(13-14-27-22)12-11-19-16-24-25-17-19/h1-10,16-17,22-23H,11-15,18H2,(H,24,25)
• InChIKey: YYHIHLOKCNIBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-diphenylethyl)-4-[2-(1H-pyrazol-4-yl)ethyl]morpholine
• IUPAC传统名: 2-(2,2-diphenylethyl)-4-[2-(1H-pyrazol-4-yl)ethyl]morpholine
• 别名: 2-(2,2-diphenylethyl)-4-[2-(1H-pyrazol-4-yl)ethyl]morpholine

理论计算性质

JChem

• Acid pKa: 15.517529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.427553
• LogD (pH = 7.4): 3.9728477
• Log P: 4.2272806
• 摩尔折射率: 110.4 cm^3
• 极化性: 42.42229 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.06
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7