5-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 366972
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H31FN2O3/c1-3-17-6-4-5-13-25(17)21(27)10-12-22(11-9-20(26)24-22)15-16-7-8-18(23)19(14-16)28-2/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,24,26)
• InChIKey: GMEGGEQBXWZNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-[3-(2-ethyl-1-piperidinyl)-3-oxopropyl]-5-(4-fluoro-3-methoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.72547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8356206
• LogD (pH = 7.4): 2.8356216
• Log P: 2.8356218
• 摩尔折射率: 106.1043 cm^3
• 极化性: 41.10685 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.4
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5