5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 577380
• 分子式: C28H35FN2O5
• 平均质量: 498.5863032
• 单一同位素质量: 498.25300045
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCCC(C2)COc2ccc(cc2)F)CCC(=O)N1
• InChI: InChI=1S/C28H35FN2O5/c1-34-24-10-5-20(16-25(24)35-2)17-28(13-11-26(32)30-28)14-12-27(33)31-15-3-4-21(18-31)19-36-23-8-6-22(29)7-9-23/h5-10,16,21H,3-4,11-15,17-19H2,1-2H3,(H,30,32)
• InChIKey: PHBOIDCNHWWBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(3,4-dimethoxybenzyl)-5-(3-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.04415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0428548
• LogD (pH = 7.4): 3.0428555
• Log P: 3.0428557
• 摩尔折射率: 134.1861 cm^3
• 极化性: 52.064804 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.11
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8