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

• ChemBase编号: 349330
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C)C
• InChI: InChI=1S/C21H37N5O2/c1-5-28-15-14-26-20(16-17(2)22-26)21(27)25-8-6-19(7-9-25)18(3)24-12-10-23(4)11-13-24/h16,18-19H,5-15H2,1-4H3
• InChIKey: IDEWLIKTNAVREC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5233326
• LogD (pH = 7.4): -1.1088064
• Log P: 0.8114035
• 摩尔折射率: 124.8323 cm^3
• 极化性: 43.413254 Å^3
• 极化表面积: 53.84 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: -0.53
• LOG S: -2.91
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7