3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one

• ChemBase编号: 501310
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O3/c1-31-22-11-14-27(15-12-22)24(29)17-23-25(30)26-13-16-28(23)18-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,22-23H,11-18H2,1H3,(H,26,30)
• InChIKey: QOWLULJVCGUEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
• 别名: 4-(4-biphenylylmethyl)-3-[2-(4-methoxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.15989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6458692
• LogD (pH = 7.4): 1.744154
• Log P: 1.8136077
• 摩尔折射率: 121.1918 cm^3
• 极化性: 48.3987 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5