(1-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)dimethylamine

• ChemBase编号: 792894
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)C(N(C)C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-6-24-12-11-22-17(13-14(2)19-22)18(23)21-9-7-16(8-10-21)15(3)20(4)5/h13,15-16H,6-12H2,1-5H3
• InChIKey: ZAYPPKMOMHAFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)dimethylamine
• IUPAC传统名: (1-{1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]piperidin-4-yl}ethyl)dimethylamine
• 别名: 1-(1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4931962
• LogD (pH = 7.4): -1.5616287
• Log P: 0.96428394
• 摩尔折射率: 108.7822 cm^3
• 极化性: 37.09181 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: 0.14
• LOG S: -3.08
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7