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

• ChemBase编号: 574843
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cn2c(=O)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-21(2)12-15-19-20-18(22(15)3)14-7-6-10-23(11-14)17(26)13-24-9-5-4-8-16(24)25/h4-5,8-9,14H,6-7,10-13H2,1-3H3
• InChIKey: TZYLOXRWIFXVIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.288246
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9707308
• LogD (pH = 7.4): -0.98426425
• Log P: -0.9330772
• 摩尔折射率: 102.6625 cm^3
• 极化性: 37.673203 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.65
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5