{1-cycloheptanecarbonyl-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 407308
• 分子式: C21H29F2NO2
• 平均质量: 365.4572664
• 单一同位素质量: 365.21663561
• SMILES: N1(C(=O)C2CCCCCC2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1CCCCCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H29F2NO2/c22-18-9-8-17(19(23)12-18)13-21(15-25)10-5-11-24(14-21)20(26)16-6-3-1-2-4-7-16/h8-9,12,16,25H,1-7,10-11,13-15H2
• InChIKey: QHFQSEGMJBTHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-cycloheptanecarbonyl-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-cycloheptanecarbonyl-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(cycloheptylcarbonyl)-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.05949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1514726
• LogD (pH = 7.4): 4.1514797
• Log P: 4.1514797
• 摩尔折射率: 97.9777 cm^3
• 极化性: 37.66906 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.33
• LOG S: -4.38
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4