1-(cyclobutylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 843175
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C16H29N3O2/c1-17-8-10-18(11-9-17)13-16(21)6-3-7-19(15(16)20)12-14-4-2-5-14/h14,21H,2-13H2,1H3
• InChIKey: AVZYDAOIWKKFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-methyl-1-piperazinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.511899
• LogD (pH = 7.4): -0.76436603
• Log P: 0.38443747
• 摩尔折射率: 83.8247 cm^3
• 极化性: 32.89506 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -0.42
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4