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

• ChemBase编号: 788793
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2c(=O)cccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1ccccc1=O)CN(C)C
• InChI: InChI=1S/C19H28N6O2/c1-4-25-16(13-22(2)3)20-21-19(25)15-8-11-23(12-9-15)18(27)14-24-10-6-5-7-17(24)26/h5-7,10,15H,4,8-9,11-14H2,1-3H3
• InChIKey: TWHNSGKJMFXSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]pyridin-2-one
• 别名: 1-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-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: 16.2949
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7667695
• LogD (pH = 7.4): -0.7829891
• Log P: -0.7321767
• 摩尔折射率: 107.5651 cm^3
• 极化性: 39.509308 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.16
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6