4-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-3,3-dimethylpiperazin-2-one

• ChemBase编号: 518362
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1C(C(=O)NCC1)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCNC(=O)C1(C)C)CC1CCCCC1
• InChI: InChI=1S/C19H33N3O3/c1-18(2)16(23)20-10-12-22(18)14-19(25)9-6-11-21(17(19)24)13-15-7-4-3-5-8-15/h15,25H,3-14H2,1-2H3,(H,20,23)
• InChIKey: SUMLIQVYHORERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-3,3-dimethylpiperazin-2-one
• 别名: 4-{[1-(cyclohexylmethyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.429725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.457052
• LogD (pH = 7.4): 0.973759
• Log P: 1.1511772
• 摩尔折射率: 97.0183 cm^3
• 极化性: 38.1152 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 3.15
• LOG S: -1.28
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4