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

• ChemBase编号: 824988
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2c(=O)cccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCn1ccccc1=O)CN(C)C
• InChI: InChI=1S/C20H30N6O2/c1-4-26-17(15-23(2)3)21-22-20(26)16-8-12-25(13-9-16)19(28)10-14-24-11-6-5-7-18(24)27/h5-7,11,16H,4,8-10,12-15H2,1-3H3
• InChIKey: JVTDIIXCKIEQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5297569
• LogD (pH = 7.4): -0.54597634
• Log P: -0.495164
• 摩尔折射率: 112.2645 cm^3
• 极化性: 41.34636 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.38
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 7