5,6-dimethyl-3-{4-[2-(4-methylphenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 313767
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(n2c(nc3c2cccc3)COc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OCc1nc2c(n1C1CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C)cccc2
• InChI: InChI=1S/C28H30N4O3/c1-18-8-10-22(11-9-18)35-17-26-30-24-6-4-5-7-25(24)32(26)21-12-14-31(15-13-21)28(34)23-16-19(2)20(3)29-27(23)33/h4-11,16,21H,12-15,17H2,1-3H3,(H,29,33)
• InChIKey: BOSVHQMIXPDTNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{4-[2-(4-methylphenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{4-[2-(4-methylphenoxymethyl)-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-[(4-{2-[(4-methylphenoxy)methyl]-1H-benzimidazol-1-yl}-1-piperidinyl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1176183
• LogD (pH = 7.4): 3.1624522
• Log P: 3.1631548
• 摩尔折射率: 136.6085 cm^3
• 极化性: 52.94105 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -7.37
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5