(2R)-2-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(naphthalen-2-yl)ethan-1-one

• ChemBase编号: 467872
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCN(C2CCN(CC2)C)CC1)[C@@H](c1cc2c(cc1)cccc2)O
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C22H29N3O2/c1-23-10-8-20(9-11-23)24-12-14-25(15-13-24)22(27)21(26)19-7-6-17-4-2-3-5-18(17)16-19/h2-7,16,20-21,26H,8-15H2,1H3/t21-/m1/s1
• InChIKey: JAQXZKWXWNPZAG-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(naphthalen-2-yl)ethan-1-one
• IUPAC传统名: (2R)-2-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-(naphthalen-2-yl)ethanone
• 别名: (1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-(2-naphthyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.409125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4150271
• LogD (pH = 7.4): -0.3202678
• Log P: 1.3996476
• 摩尔折射率: 108.2708 cm^3
• 极化性: 43.378136 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3