3,5-dimethyl-4-{[2-(3-phenylpropyl)morpholin-4-yl]methyl}phenol

• ChemBase编号: 842527
• 分子式: C22H29NO2
• 平均质量: 339.47116
• 单一同位素质量: 339.21982917
• SMILES: c1(c(cc(cc1C)O)C)CN1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: Oc1cc(C)c(c(c1)C)CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H29NO2/c1-17-13-20(24)14-18(2)22(17)16-23-11-12-25-21(15-23)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,13-14,21,24H,6,9-12,15-16H2,1-2H3
• InChIKey: GPTTYTSDANMALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{[2-(3-phenylpropyl)morpholin-4-yl]methyl}phenol
• IUPAC传统名: 3,5-dimethyl-4-{[2-(3-phenylpropyl)morpholin-4-yl]methyl}phenol
• 别名: 3,5-dimethyl-4-{[2-(3-phenylpropyl)-4-morpholinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.740215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2868915
• LogD (pH = 7.4): 4.9620085
• Log P: 5.3814583
• 摩尔折射率: 103.9783 cm^3
• 极化性: 40.22863 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.81
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6