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

• ChemBase编号: 596880
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)CC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C19H35N3O2/c1-20-12-14-21(15-13-20)16-19(24)9-5-10-22(18(19)23)11-8-17-6-3-2-4-7-17/h17,24H,2-16H2,1H3
• InChIKey: FSHWSWILNCDCKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2561467
• LogD (pH = 7.4): 0.4913862
• Log P: 1.6401898
• 摩尔折射率: 97.7047 cm^3
• 极化性: 38.417522 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -1.61
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5