[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase编号: 347467
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)[nH]nc(c1C)CC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C16H27N3O3/c1-4-13-12(2)14(18-17-13)15(21)19-8-5-6-16(10-19,11-20)7-9-22-3/h20H,4-11H2,1-3H3,(H,17,18)
• InChIKey: KTKRVESBHLDLEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• 别名: [1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 11.709521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8042222
• LogD (pH = 7.4): 0.8043138
• Log P: 0.80433595
• 摩尔折射率: 86.8216 cm^3
• 极化性: 32.53448 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.44
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6