4,4-difluoro-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidine

• ChemBase编号: 580263
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: C1(CCN(CC1)Cc1ccc(cc1)OCCn1cncc1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1ccc(cc1)OCCn1ccnc1
• InChI: InChI=1S/C17H21F2N3O/c18-17(19)5-8-21(9-6-17)13-15-1-3-16(4-2-15)23-12-11-22-10-7-20-14-22/h1-4,7,10,14H,5-6,8-9,11-13H2
• InChIKey: ITSSJYBDFJWGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidine
• IUPAC传统名: 4,4-difluoro-1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)piperidine
• 别名: 4,4-difluoro-1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09955726
• LogD (pH = 7.4): 2.1014638
• Log P: 2.7336223
• 摩尔折射率: 84.607 cm^3
• 极化性: 32.282185 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.06
• LOG S: -1.44
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6