1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 485688
• 分子式: C23H33F2N3O2
• 平均质量: 421.5238264
• 单一同位素质量: 421.25408375
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c(OC(F)F)cccc3)CC2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C23H33F2N3O2/c24-23(25)30-21-6-2-1-5-19(21)17-26-13-9-20(10-14-26)27-15-7-18(8-16-27)22(29)28-11-3-4-12-28/h1-2,5-6,18,20,23H,3-4,7-17H2
• InChIKey: IKTJHOIKIDPQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[2-(difluoromethoxy)benzyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2574197
• LogD (pH = 7.4): 0.48309982
• Log P: 2.8298533
• 摩尔折射率: 114.0624 cm^3
• 极化性: 43.796047 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6