1-(3-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 464170
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H27N3O3/c1-16-5-3-7-21(26)24(16)14-12-20(25)23-13-4-6-18(15-23)22-17-8-10-19(27-2)11-9-17/h3,5,7-11,18,22H,4,6,12-15H2,1-2H3
• InChIKey: IFIVVCISTLGKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-(3-{3-[(4-methoxyphenyl)amino]-1-piperidinyl}-3-oxopropyl)-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1491266
• LogD (pH = 7.4): 1.376573
• Log P: 1.3804085
• 摩尔折射率: 109.1179 cm^3
• 极化性: 40.246277 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6