[2,4,6-trimethyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl]methanol

• ChemBase编号: 589772
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(C(Cc1nccc(c1)C)C)C)C
• InChI: InChI=1S/C21H30N2O/c1-14-7-8-22-19(9-14)11-17(4)23(6)12-20-15(2)10-16(3)21(13-24)18(20)5/h7-10,17,24H,11-13H2,1-6H3
• InChIKey: AZJFLKUPZNLANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl]methanol
• IUPAC传统名: [2,4,6-trimethyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)phenyl]methanol
• 别名: [2,4,6-trimethyl-3-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0208256
• LogD (pH = 7.4): 2.3485506
• Log P: 4.4428387
• 摩尔折射率: 102.6331 cm^3
• 极化性: 39.22749 Å^3
• 极化表面积: 36.36 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: 3.69
• LOG S: -2.43
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6