1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase编号: 493905
• 分子式: C21H30F2N2O
• 平均质量: 364.4725064
• 单一同位素质量: 364.23262003
• SMILES: N1(C(=O)C(C)(C)C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H30F2N2O/c1-21(2,3)20(26)25-12-9-16(14-25)15-7-10-24(11-8-15)13-17-5-4-6-18(22)19(17)23/h4-6,15-16H,7-14H2,1-3H3
• InChIKey: FUWDEISISUSTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2,2-dimethylpropan-1-one
• 别名: 1-(2,3-difluorobenzyl)-4-[1-(2,2-dimethylpropanoyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7775184
• LogD (pH = 7.4): 3.4866784
• Log P: 3.971939
• 摩尔折射率: 100.6942 cm^3
• 极化性: 38.544937 Å^3
• 极化表面积: 23.55 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: 3.24
• LOG S: -3.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4