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

• ChemBase编号: 339133
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O3/c1-4-24-17(3)9-12-20(22(24)26)21(25)23-13-5-6-18(14-23)15-27-19-10-7-16(2)8-11-19/h7-12,18H,4-6,13-15H2,1-3H3
• InChIKey: YNFMJZANXRZERA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6948605
• LogD (pH = 7.4): 2.6948614
• Log P: 2.6948614
• 摩尔折射率: 108.9442 cm^3
• 极化性: 40.868572 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.79
• LOG S: -4.27
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5