[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-propylpiperidin-3-yl]methanol

• ChemBase编号: 641042
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C16H27N3O2/c1-4-7-16(12-20)8-6-9-18(11-16)15(21)14-10-13(3)19(5-2)17-14/h10,20H,4-9,11-12H2,1-3H3
• InChIKey: ZEBSHCVRCDYZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-propylpiperidin-3-yl]methanol
• IUPAC传统名: [1-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-propylpiperidin-3-yl]methanol
• 别名: {1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8430202
• LogD (pH = 7.4): 1.8430238
• Log P: 1.8430239
• 摩尔折射率: 95.3479 cm^3
• 极化性: 31.818785 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.83
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5