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

• ChemBase编号: 555836
• 分子式: C21H30F2N2O
• 平均质量: 364.4725064
• 单一同位素质量: 364.23262003
• SMILES: N1(C(=O)CCCC)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: CCCCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H30F2N2O/c1-2-3-7-20(26)25-13-10-17(15-25)16-8-11-24(12-9-16)14-18-5-4-6-19(22)21(18)23/h4-6,16-17H,2-3,7-15H2,1H3
• InChIKey: XEFZKGVKZFPLLP-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)pentan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)pentan-1-one
• 别名: 1-(2,3-difluorobenzyl)-4-(1-pentanoyl-3-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5676557
• LogD (pH = 7.4): 3.2768152
• Log P: 3.7620757
• 摩尔折射率: 100.8207 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6