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

• ChemBase编号: 819466
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1C(=O)C)CN(C)C
• InChI: InChI=1S/C21H29N5O2/c1-5-26-19(14-24(3)4)22-23-20(26)16-10-12-25(13-11-16)21(28)18-9-7-6-8-17(18)15(2)27/h6-9,16H,5,10-14H2,1-4H3
• InChIKey: PUGFQPATRQEYME-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}piperidine-1-carbonyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenyl]ethanone
• 别名: 1-{2-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.479952
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29681462
• LogD (pH = 7.4): 0.6869659
• Log P: 0.73777825
• 摩尔折射率: 112.2555 cm^3
• 极化性: 41.56035 Å^3
• 极化表面积: 71.33 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: -0.23
• LOG S: -3.11
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6