1-(cyclobutylmethyl)-3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 704829
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(Cc1n[nH]c2c1CCCCC2)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H34N4O2/c1-24(14-19-17-9-3-2-4-10-18(17)22-23-19)15-21(27)11-6-12-25(20(21)26)13-16-7-5-8-16/h16,27H,2-15H2,1H3,(H,22,23)
• InChIKey: OIQFVRMULIUZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42502856
• LogD (pH = 7.4): 2.0132875
• Log P: 2.3083634
• 摩尔折射率: 107.6671 cm^3
• 极化性: 41.296146 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6