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

• ChemBase编号: 588613
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(cn(nc1)C)CN1CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-25-16-19(15-24-25)17-26-12-13-27-22(18-26)14-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,15-16,22-23H,12-14,17-18H2,1H3
• InChIKey: CYGYNVGFBPXHBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.865176
• LogD (pH = 7.4): 3.9880393
• Log P: 4.0622954
• 摩尔折射率: 120.861 cm^3
• 极化性: 42.416084 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.91
• LOG S: -4.02
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6