{1-[({[4-(difluoromethoxy)phenyl]methyl}(methyl)amino)methyl]cyclopentyl}methanol

• ChemBase编号: 559498
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: C(Oc1ccc(CN(CC2(CO)CCCC2)C)cc1)(F)F
• Canonical SMILES: OCC1(CCCC1)CN(Cc1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C16H23F2NO2/c1-19(11-16(12-20)8-2-3-9-16)10-13-4-6-14(7-5-13)21-15(17)18/h4-7,15,20H,2-3,8-12H2,1H3
• InChIKey: XTUNBRWXFNDGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({[4-(difluoromethoxy)phenyl]methyl}(methyl)amino)methyl]cyclopentyl}methanol
• IUPAC传统名: {1-[({[4-(difluoromethoxy)phenyl]methyl}(methyl)amino)methyl]cyclopentyl}methanol
• 别名: (1-{[[4-(difluoromethoxy)benzyl](methyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.07134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26966092
• LogD (pH = 7.4): 1.8807076
• Log P: 3.4506738
• 摩尔折射率: 78.3896 cm^3
• 极化性: 30.26031 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.88
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7