2-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-3-methoxyphenol

• ChemBase编号: 447489
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(CN(Cc2cnccc2)C2CCCCCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(C1CCCCCC1)Cc1cccnc1)O
• InChI: InChI=1S/C21H28N2O2/c1-25-21-12-6-11-20(24)19(21)16-23(15-17-8-7-13-22-14-17)18-9-4-2-3-5-10-18/h6-8,11-14,18,24H,2-5,9-10,15-16H2,1H3
• InChIKey: FEMQHRDBWVBOSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.235362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0191122
• LogD (pH = 7.4): 2.5817335
• Log P: 3.3070607
• 摩尔折射率: 101.1157 cm^3
• 极化性: 39.523884 Å^3
• 极化表面积: 45.59 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: 4.22
• LOG S: -2.4
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6