3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one

• ChemBase编号: 688492
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)cccc2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H29N3O2/c32-27(31-16-14-23-8-4-5-9-25(23)20-31)18-26-28(33)29-15-17-30(26)19-21-10-12-24(13-11-21)22-6-2-1-3-7-22/h1-13,26H,14-20H2,(H,29,33)
• InChIKey: QZPOICXYIRQKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• 别名: 4-(4-biphenylylmethyl)-3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.231083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4380927
• LogD (pH = 7.4): 3.5455685
• Log P: 3.6167831
• 摩尔折射率: 130.6385 cm^3
• 极化性: 51.81539 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -3.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5