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

• ChemBase编号: 436052
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCN(CC1)c1ccccc1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)c1ccccc1)CCC1CCCCC1
• InChI: InChI=1S/C24H37N3O2/c28-23-24(29,13-7-14-27(23)15-12-21-8-3-1-4-9-21)20-25-16-18-26(19-17-25)22-10-5-2-6-11-22/h2,5-6,10-11,21,29H,1,3-4,7-9,12-20H2
• InChIKey: OFECCGCVMUNXCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8594794
• LogD (pH = 7.4): 2.6331308
• Log P: 3.5313098
• 摩尔折射率: 118.2032 cm^3
• 极化性: 45.787884 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: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.72
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6