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

• ChemBase编号: 709555
• 分子式: C21H30F2N2O
• 平均质量: 364.4725064
• 单一同位素质量: 364.23262003
• SMILES: N1(C(=O)CC(C)C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C21H30F2N2O/c1-15(2)12-20(26)25-11-8-17(14-25)16-6-9-24(10-7-16)13-18-4-3-5-19(22)21(18)23/h3-5,15-17H,6-14H2,1-2H3
• InChIKey: PSHJYPKJMPJIQN-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)-3-methylbutan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-methylbutan-1-one
• 别名: 1-(2,3-difluorobenzyl)-4-[1-(3-methylbutanoyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4101061
• LogD (pH = 7.4): 3.1192656
• Log P: 3.604526
• 摩尔折射率: 100.7683 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.86
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5