5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 721573
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-9-15(25)14(10-19-12)18(26)24-7-5-13(6-8-24)17-21-20-16(23(17)4)11-22(2)3/h9-10,13H,5-8,11H2,1-4H3,(H,19,25)
• InChIKey: BTXXMGQPLIJNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
• 别名: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.123724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7833318
• LogD (pH = 7.4): -0.79578567
• Log P: -0.7444385
• 摩尔折射率: 103.2997 cm^3
• 极化性: 37.673283 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.93
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4