[2,4,6-trimethyl-3-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)phenyl]methanol

• ChemBase编号: 734127
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(CC(N1CCOCC1)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(CC(N1CCOCC1)C)C)C
• InChI: InChI=1S/C19H32N2O2/c1-14-10-15(2)19(13-22)17(4)18(14)12-20(5)11-16(3)21-6-8-23-9-7-21/h10,16,22H,6-9,11-13H2,1-5H3
• InChIKey: WZYKCDFFSMZJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)phenyl]methanol
• IUPAC传统名: [2,4,6-trimethyl-3-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)phenyl]methanol
• 别名: (2,4,6-trimethyl-3-{[methyl(2-morpholin-4-ylpropyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45902804
• LogD (pH = 7.4): 0.95148295
• Log P: 2.9042761
• 摩尔折射率: 98.0526 cm^3
• 极化性: 37.674435 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 3.03
• LOG S: -3.12
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6