[4-({[(2,2-diphenylcyclopropyl)methyl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 698120
• 分子式: C24H31NO2
• 平均质量: 365.50844
• 单一同位素质量: 365.23547924
• SMILES: C1(C(C1)CN(CC1(CO)CCOCC1)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: OCC1(CCOCC1)CN(CC1CC1(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H31NO2/c1-25(18-23(19-26)12-14-27-15-13-23)17-22-16-24(22,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22,26H,12-19H2,1H3
• InChIKey: WONDKWDMRDCCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[(2,2-diphenylcyclopropyl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[(2,2-diphenylcyclopropyl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[[(2,2-diphenylcyclopropyl)methyl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.063431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.104634054
• LogD (pH = 7.4): 0.8898489
• Log P: 3.3444374
• 摩尔折射率: 121.1045 cm^3
• 极化性: 43.354992 Å^3
• 极化表面积: 32.7 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: 3.38
• LOG S: -3.74
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7