3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one

• ChemBase编号: 785669
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C1(C(=O)N(CCC1)C)(CN1CCN(c2cc(ccc2C)Cl)CC1)O
• Canonical SMILES: CN1CCCC(C1=O)(O)CN1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C18H26ClN3O2/c1-14-4-5-15(19)12-16(14)22-10-8-21(9-11-22)13-18(24)6-3-7-20(2)17(18)23/h4-5,12,24H,3,6-11,13H2,1-2H3
• InChIKey: CMRBLTUMDYYSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one
• IUPAC传统名: 3-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one
• 别名: 3-{[4-(5-chloro-2-methylphenyl)-1-piperazinyl]methyl}-3-hydroxy-1-methyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41990626
• LogD (pH = 7.4): 1.3532873
• Log P: 2.167878
• 摩尔折射率: 97.6262 cm^3
• 极化性: 37.261425 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.85
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3