1-ethyl-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 368676
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1N(CC)CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCCN1CC)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H32N4O2/c1-6-21-10-8-7-9-17(21)18(23)22(11-12-24-5)13-16-14(2)19-20(4)15(16)3/h17H,6-13H2,1-5H3
• InChIKey: UEJOKYQGOICWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]piperidine-2-carboxamide
• 别名: 1-ethyl-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1550514
• LogD (pH = 7.4): 0.58595484
• Log P: 1.1639818
• 摩尔折射率: 108.6249 cm^3
• 极化性: 37.218063 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.92
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7