1-{[4-(difluoromethoxy)phenyl]methyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 452941
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: n1(c(ncc1)C)CCC1N(Cc2ccc(OC(F)F)cc2)CCCC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCCC1CCn1ccnc1C)F
• InChI: InChI=1S/C19H25F2N3O/c1-15-22-10-13-23(15)12-9-17-4-2-3-11-24(17)14-16-5-7-18(8-6-16)25-19(20)21/h5-8,10,13,17,19H,2-4,9,11-12,14H2,1H3
• InChIKey: TYBYSBRWGBAHEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35078874
• LogD (pH = 7.4): 1.8461559
• Log P: 3.683814
• 摩尔折射率: 94.1316 cm^3
• 极化性: 35.874268 Å^3
• 极化表面积: 30.29 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: 2.75
• LOG S: -3.09
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7