methyl 5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-5-oxopentanoate

• ChemBase编号: 506742
• 分子式: C22H30F2N2O3
• 平均质量: 408.4820064
• 单一同位素质量: 408.22244927
• SMILES: N1(C(=O)CCCC(=O)OC)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H30F2N2O3/c1-29-21(28)7-3-6-20(27)26-13-10-17(15-26)16-8-11-25(12-9-16)14-18-4-2-5-19(23)22(18)24/h2,4-5,16-17H,3,6-15H2,1H3
• InChIKey: XRPINWLZIKITOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-5-oxopentanoate
• IUPAC传统名: methyl 5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-5-oxopentanoate
• 别名: methyl 5-{3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39330804
• LogD (pH = 7.4): 2.1024675
• Log P: 2.587728
• 摩尔折射率: 107.2552 cm^3
• 极化性: 41.213123 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7