1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 684812
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(COC)CCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-5-3-6-18(13-16)19-14-23-24-20(19)17-7-11-25(12-8-17)21(26)22(15-27-2)9-4-10-22/h3,5-6,13-14,17H,4,7-12,15H2,1-2H3,(H,23,24)
• InChIKey: JZAWYACDJMLLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1377988
• LogD (pH = 7.4): 3.1378648
• Log P: 3.1378658
• 摩尔折射率: 107.8913 cm^3
• 极化性: 42.399624 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5