{3-[(cycloheptylamino)methyl]-2,4,6-trimethylphenyl}methanol

• ChemBase编号: 407299
• 分子式: C18H29NO
• 平均质量: 275.42896
• 单一同位素质量: 275.22491455
• SMILES: c1(c(c(cc(c1CO)C)C)CNC1CCCCCC1)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNC1CCCCCC1)C
• InChI: InChI=1S/C18H29NO/c1-13-10-14(2)18(12-20)15(3)17(13)11-19-16-8-6-4-5-7-9-16/h10,16,19-20H,4-9,11-12H2,1-3H3
• InChIKey: MFMPADQLHDQSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(cycloheptylamino)methyl]-2,4,6-trimethylphenyl}methanol
• IUPAC传统名: {3-[(cycloheptylamino)methyl]-2,4,6-trimethylphenyl}methanol
• 别名: {3-[(cycloheptylamino)methyl]-2,4,6-trimethylphenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066618
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3179852
• LogD (pH = 7.4): 1.8058194
• Log P: 4.5483484
• 摩尔折射率: 86.8607 cm^3
• 极化性: 33.639946 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.41
• LOG S: -3.97
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4