2-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 657531
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(c([nH]cc(c1=O)C)CN(C1CCN(CC1)C)CCCOC)C
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H31N3O2/c1-14-12-19-17(15(2)18(14)22)13-21(8-5-11-23-4)16-6-9-20(3)10-7-16/h12,16H,5-11,13H2,1-4H3,(H,19,22)
• InChIKey: FNLSGKGWGXAFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(3-methoxypropyl)(1-methyl-4-piperidinyl)amino]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9385526
• LogD (pH = 7.4): -0.5014859
• Log P: 0.9685523
• 摩尔折射率: 96.7802 cm^3
• 极化性: 36.896484 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.75
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7