2,6-dimethyl-8-{[(4-phenyloxan-4-yl)methyl]amino}octan-2-ol

• ChemBase编号: 317236
• 分子式: C22H37NO2
• 平均质量: 347.53468
• 单一同位素质量: 347.28242943
• SMILES: C1(c2ccccc2)(CNCCC(CCCC(O)(C)C)C)CCOCC1
• Canonical SMILES: CC(CCCC(O)(C)C)CCNCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H37NO2/c1-19(8-7-12-21(2,3)24)11-15-23-18-22(13-16-25-17-14-22)20-9-5-4-6-10-20/h4-6,9-10,19,23-24H,7-8,11-18H2,1-3H3
• InChIKey: XNPQGEQXEXRKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-8-{[(4-phenyloxan-4-yl)methyl]amino}octan-2-ol
• IUPAC传统名: 2,6-dimethyl-8-{[(4-phenyloxan-4-yl)methyl]amino}octan-2-ol
• 别名: 2,6-dimethyl-8-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-2-octanol

理论计算性质

JChem

• Acid pKa: 18.53077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7117653
• LogD (pH = 7.4): 1.0966903
• Log P: 3.9458103
• 摩尔折射率: 105.6909 cm^3
• 极化性: 41.850937 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.79
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 10