{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 385300
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(nn1CC)C(C)C)CCOc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-4-26-21(15-20(24-26)18(2)3)22(28)25-13-8-11-23(16-25,17-27)12-14-29-19-9-6-5-7-10-19/h5-7,9-10,15,18,27H,4,8,11-14,16-17H2,1-3H3
• InChIKey: ZWRQGZNNKSZAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: [1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
• 别名: [1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0053408
• LogD (pH = 7.4): 3.005409
• Log P: 3.00541
• 摩尔折射率: 125.8282 cm^3
• 极化性: 43.91959 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.65
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6