4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 628277
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c(cc(CN(Cc2cnccc2)C2CCCCCC2)cc1OC)OC)O
• Canonical SMILES: COc1cc(CN(C2CCCCCC2)Cc2cccnc2)cc(c1O)OC
• InChI: InChI=1S/C22H30N2O3/c1-26-20-12-18(13-21(27-2)22(20)25)16-24(15-17-8-7-11-23-14-17)19-9-5-3-4-6-10-19/h7-8,11-14,19,25H,3-6,9-10,15-16H2,1-2H3
• InChIKey: POKDIVCQQHYNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.578657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9275647
• LogD (pH = 7.4): 2.574513
• Log P: 3.5843618
• 摩尔折射率: 107.5789 cm^3
• 极化性: 42.032784 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -2.84
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7