5-{3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 387373
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCN(c2c(O)cccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1ccccc1O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H33N3O3/c34-27-9-5-4-8-26(27)32-18-20-33(21-19-32)29(36)15-17-30(16-14-28(35)31-30)22-23-10-12-25(13-11-23)24-6-2-1-3-7-24/h1-13,34H,14-22H2,(H,31,35)
• InChIKey: MGPWZVQHUSPXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-(4-biphenylylmethyl)-5-{3-[4-(2-hydroxyphenyl)-1-piperazinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 10.198168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1427183
• LogD (pH = 7.4): 4.1423354
• Log P: 4.1430273
• 摩尔折射率: 142.0056 cm^3
• 极化性: 55.691086 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 3.21
• LOG S: -5.01
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7