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

• ChemBase编号: 346755
• 分子式: C21H28F2N2O3
• 平均质量: 394.4554264
• 单一同位素质量: 394.20679921
• SMILES: N1(C(=O)CCC(=O)OC)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N2O3/c1-28-20(27)6-5-19(26)25-12-9-16(14-25)15-7-10-24(11-8-15)13-17-3-2-4-18(22)21(17)23/h2-4,15-16H,5-14H2,1H3
• InChIKey: DUTHVTPPVTWGAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.05126051
• LogD (pH = 7.4): 1.6578988
• Log P: 2.1431594
• 摩尔折射率: 102.6542 cm^3
• 极化性: 39.383427 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6