4-methoxy-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine

• ChemBase编号: 540411
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24-12-6-9-19(24)17-15-18(23-22-17)20(26)25-13-10-21(27-2,11-14-25)16-7-4-3-5-8-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: CDVKYSCKFNOWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine
• IUPAC传统名: 4-methoxy-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4-phenylpiperidine
• 别名: 4-methoxy-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-phenylpiperidine

理论计算性质

JChem

• Acid pKa: 9.3480625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3614175
• LogD (pH = 7.4): 2.3567405
• Log P: 2.3614883
• 摩尔折射率: 105.7696 cm^3
• 极化性: 40.993305 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4