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

• ChemBase编号: 693285
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C18H33N3O2/c1-19-10-12-20(13-11-19)15-18(23)8-5-9-21(17(18)22)14-16-6-3-2-4-7-16/h16,23H,2-15H2,1H3
• InChIKey: SCODHTZGRXYYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-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): -1.6227616
• LogD (pH = 7.4): 0.124771304
• Log P: 1.2735748
• 摩尔折射率: 93.0267 cm^3
• 极化性: 36.57614 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: 1.59
• LOG S: -0.94
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4