2,6-dimethyl-3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 412819
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C21H26N2O3/c1-14-6-4-8-18(10-14)26-13-17-7-5-9-23(12-17)21(25)20-16(3)22-15(2)11-19(20)24/h4,6,8,10-11,17H,5,7,9,12-13H2,1-3H3,(H,22,24)
• InChIKey: RDUQNPXDJYIWTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.783294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5733387
• LogD (pH = 7.4): 2.5733225
• Log P: 2.5733397
• 摩尔折射率: 104.6891 cm^3
• 极化性: 39.027905 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.73
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4