4,4-difluoro-1-({3-[3-(piperidin-1-yl)propoxy]phenyl}methyl)piperidine

• ChemBase编号: 601481
• 分子式: C20H30F2N2O
• 平均质量: 352.4618064
• 单一同位素质量: 352.23262003
• SMILES: C1(CCN(Cc2cc(OCCCN3CCCCC3)ccc2)CC1)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)Cc1cccc(c1)OCCCN1CCCCC1
• InChI: InChI=1S/C20H30F2N2O/c21-20(22)8-13-24(14-9-20)17-18-6-4-7-19(16-18)25-15-5-12-23-10-2-1-3-11-23/h4,6-7,16H,1-3,5,8-15,17H2
• InChIKey: BTJXFEQEGHENNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-({3-[3-(piperidin-1-yl)propoxy]phenyl}methyl)piperidine
• IUPAC传统名: 4,4-difluoro-1-({3-[3-(piperidin-1-yl)propoxy]phenyl}methyl)piperidine
• 别名: 4,4-difluoro-1-[3-(3-piperidin-1-ylpropoxy)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8056636
• LogD (pH = 7.4): 1.3727262
• Log P: 3.7556658
• 摩尔折射率: 97.693 cm^3
• 极化性: 37.75631 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 2.93
• LOG S: -3.26
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7