4,6-dimethyl-3-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 390542
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C26H34N4O3/c1-19-18-20(2)27-25(32)24(19)26(33)30-12-10-21(11-13-30)8-9-23(31)29-16-14-28(15-17-29)22-6-4-3-5-7-22/h3-7,18,21H,8-17H2,1-2H3,(H,27,32)
• InChIKey: WNYTVLYKPBORFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.77123
• LogD (pH = 7.4): 1.7747431
• Log P: 1.7748786
• 摩尔折射率: 131.5585 cm^3
• 极化性: 49.259804 Å^3
• 极化表面积: 72.96 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: 0.53
• LOG S: -5.47
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5