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

• ChemBase编号: 566470
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C21H26N2O4/c1-14-10-19(24)20(15(2)22-14)21(25)23-9-5-6-16(12-23)13-27-18-8-4-7-17(11-18)26-3/h4,7-8,10-11,16H,5-6,9,12-13H2,1-3H3,(H,22,24)
• InChIKey: ANYWLDVNMMRRTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.783294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.902246
• LogD (pH = 7.4): 1.90223
• Log P: 1.9022471
• 摩尔折射率: 106.1111 cm^3
• 极化性: 39.788483 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5