5-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 321028
• 分子式: C29H32FN3O2
• 平均质量: 473.5816832
• 单一同位素质量: 473.2478555
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)Cc1cccc(c1)F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H32FN3O2/c30-25-9-3-5-22(19-25)21-32-15-17-33(18-16-32)28(35)12-14-29(13-11-27(34)31-29)20-24-8-4-7-23-6-1-2-10-26(23)24/h1-10,19H,11-18,20-21H2,(H,31,34)
• InChIKey: UHMIKDKGTCZOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(3-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[4-(3-fluorobenzyl)-1-piperazinyl]-3-oxopropyl}-5-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.522319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.877324
• LogD (pH = 7.4): 3.7295623
• Log P: 3.764899
• 摩尔折射率: 135.6692 cm^3
• 极化性: 53.502827 Å^3
• 极化表面积: 52.65 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: 4.65
• LOG S: -3.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7