1-(2-{[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)amino}ethyl)cyclopentan-1-ol

• ChemBase编号: 402800
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: c1(c(c(ccc1OC)F)F)CN(CCC1(O)CCCC1)C
• Canonical SMILES: COc1ccc(c(c1CN(CCC1(O)CCCC1)C)F)F
• InChI: InChI=1S/C16H23F2NO2/c1-19(10-9-16(20)7-3-4-8-16)11-12-14(21-2)6-5-13(17)15(12)18/h5-6,20H,3-4,7-11H2,1-2H3
• InChIKey: GIOHFOSUNMEZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• IUPAC传统名: 1-(2-{[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)amino}ethyl)cyclopentan-1-ol
• 别名: 1-{2-[(2,3-difluoro-6-methoxybenzyl)(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1659327
• LogD (pH = 7.4): 2.5405424
• Log P: 2.6907034
• 摩尔折射率: 78.9572 cm^3
• 极化性: 30.19261 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.84
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6