(5-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 503874
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N(Cc1cnccc1)(Cc1cc(c(cc1)OCC)CO)C1CCCCCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C23H32N2O2/c1-2-27-23-12-11-19(14-21(23)18-26)16-25(17-20-8-7-13-24-15-20)22-9-5-3-4-6-10-22/h7-8,11-15,22,26H,2-6,9-10,16-18H2,1H3
• InChIKey: KALFPNUQGBSQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2-ethoxyphenyl)methanol
• 别名: (5-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8213639
• LogD (pH = 7.4): 2.331752
• Log P: 4.0970693
• 摩尔折射率: 110.6993 cm^3
• 极化性: 43.22264 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.21
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8