1-{5-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 828112
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C21H27N3O3/c1-16(26)18-13-19(23-22-18)20(27)24-12-6-11-21(14-24,15-25)10-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,25H,5-6,9-12,14-15H2,1H3,(H,22,23)
• InChIKey: MFEBDLZISRLXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[3-(hydroxymethyl)-3-(3-phenylpropyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.8375435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2170565
• LogD (pH = 7.4): 2.0876832
• Log P: 2.2189999
• 摩尔折射率: 105.2099 cm^3
• 极化性: 39.713898 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -4.83
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7