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

• ChemBase编号: 585469
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)Cc1ncccc1C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H36N4O2/c1-24-6-5-17-32-28(24)23-34-18-20-35(21-19-34)30(37)14-16-31(15-13-29(36)33-31)22-25-9-11-27(12-10-25)26-7-3-2-4-8-26/h2-12,17H,13-16,18-23H2,1H3,(H,33,36)
• InChIKey: GBMMSNPSAPOADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.085492
• LogD (pH = 7.4): 3.642417
• Log P: 3.6571665
• 摩尔折射率: 146.5009 cm^3
• 极化性: 58.19814 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -3.78
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8