2-(2,2-diphenylethyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholine

• ChemBase编号: 452583
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(nc[nH]1)C)CN1CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-18-23(25-17-24-18)16-26-12-13-27-21(15-26)14-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17,21-22H,12-16H2,1H3,(H,24,25)
• InChIKey: FFGHGHPGEJUQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-diphenylethyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholine
• IUPAC传统名: 2-(2,2-diphenylethyl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]morpholine
• 别名: 2-(2,2-diphenylethyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.055609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0665908
• LogD (pH = 7.4): 3.4703696
• Log P: 3.5673366
• 摩尔折射率: 109.3814 cm^3
• 极化性: 42.428226 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.4
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6