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

• ChemBase编号: 597547
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2C(=O)CCCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C20H32N6O2/c1-23(2)13-17-21-22-20(26(17)16-6-7-16)15-8-11-24(12-9-15)19(28)14-25-10-4-3-5-18(25)27/h15-16H,3-14H2,1-2H3
• InChIKey: BQDQPKGIOFCCLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478888
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.804915
• LogD (pH = 7.4): -0.825528
• Log P: -0.7753227
• 摩尔折射率: 108.8413 cm^3
• 极化性: 41.11503 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: -0.3
• LOG S: -3.09
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6