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

• ChemBase编号: 558112
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCN(CC1)CCC)O
• Canonical SMILES: CCCN1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C20H37N3O2/c1-2-10-21-12-14-22(15-13-21)17-20(25)9-6-11-23(19(20)24)16-18-7-4-3-5-8-18/h18,25H,2-17H2,1H3
• InChIKey: VESYQXKRQNTMFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8663137
• LogD (pH = 7.4): 0.8440121
• Log P: 2.1529052
• 摩尔折射率: 102.2993 cm^3
• 极化性: 40.25937 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -1.63
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4