1-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 544796
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C20H27N3O2/c1-2-18-17(14-21-22-18)20(25)23-12-10-16(11-13-23)19(24)9-8-15-6-4-3-5-7-15/h3-7,14,16,19,24H,2,8-13H2,1H3,(H,21,22)
• InChIKey: YVNZNGPUKSDGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-{1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• LogD (pH = 7.4): 2.703425
• Log P: 2.7034585
• 摩尔折射率: 100.0167 cm^3
• 极化性: 37.718346 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.533174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7033005

Provided by Chembridge

• Log P: 2.19
• LOG S: -3.56
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2