1-{[3-(cyclopentyloxy)phenyl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 337090
• 分子式: C17H23F2NO
• 平均质量: 295.3674264
• 单一同位素质量: 295.1747708
• SMILES: C1(CCN(Cc2cc(OC3CCCC3)ccc2)CC1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C17H23F2NO/c18-17(19)8-10-20(11-9-17)13-14-4-3-7-16(12-14)21-15-5-1-2-6-15/h3-4,7,12,15H,1-2,5-6,8-11,13H2
• InChIKey: LRHULPNNAOYZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4,4-difluoropiperidine
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4,4-difluoropiperidine
• 别名: 1-[3-(cyclopentyloxy)benzyl]-4,4-difluoropiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9146104
• LogD (pH = 7.4): 3.6429658
• Log P: 4.181397
• 摩尔折射率: 79.0797 cm^3
• 极化性: 30.718737 Å^3
• 极化表面积: 12.47 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: 0
• Log P: 2.98
• LOG S: -2.89
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4