1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 718062
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(nccc1CCC(=O)N1CCC(C#N)(CC1)c1ccccc1)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CCc1ccnn1C)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-22-17(9-12-21-22)7-8-18(24)23-13-10-19(15-20,11-14-23)16-5-3-2-4-6-16/h2-6,9,12H,7-8,10-11,13-14H2,1H3
• InChIKey: IGPMWIZCLZLKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[3-(2-methylpyrazol-3-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7086844
• LogD (pH = 7.4): 1.7088023
• Log P: 1.7088038
• 摩尔折射率: 104.4743 cm^3
• 极化性: 35.381706 Å^3
• 极化表面积: 61.92 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: 0
• Log P: 1.53
• LOG S: -3.12
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4