1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 559773
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H26N4O/c1-24-20(18-8-3-2-4-9-18)11-12-21(24)22(27)26-16-6-5-10-19(26)13-17-25-15-7-14-23-25/h2-4,7-9,11-12,14-15,19H,5-6,10,13,16-17H2,1H3
• InChIKey: MMVZWRIZMORIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(1-methyl-5-phenylpyrrole-2-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2615638
• LogD (pH = 7.4): 3.2616982
• Log P: 3.2617
• 摩尔折射率: 119.1465 cm^3
• 极化性: 42.15922 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5