3-{[4-(cyclobutylmethyl)piperazin-1-yl]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 439268
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCN(CC2CCC2)CC1)O
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CN1CCN(CC1)CC1CCC1)(C)C
• InChI: InChI=1S/C20H37N3O2/c1-19(2,3)15-23-9-5-8-20(25,18(23)24)16-22-12-10-21(11-13-22)14-17-6-4-7-17/h17,25H,4-16H2,1-3H3
• InChIKey: XNFPDTQQSVFTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(cyclobutylmethyl)piperazin-1-yl]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[4-(cyclobutylmethyl)piperazin-1-yl]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[4-(cyclobutylmethyl)-1-piperazinyl]methyl}-1-(2,2-dimethylpropyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1405132
• LogD (pH = 7.4): 0.50083035
• Log P: 2.0067415
• 摩尔折射率: 101.967 cm^3
• 极化性: 40.25937 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.48
• LOG S: -1.43
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6