6-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}naphthalen-2-ol

• ChemBase编号: 476521
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1([C@H](CN(CC1)C)C(C)C)Cc1cc2c(cc(cc2)O)cc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C19H26N2O/c1-14(2)19-13-20(3)8-9-21(19)12-15-4-5-17-11-18(22)7-6-16(17)10-15/h4-7,10-11,14,19,22H,8-9,12-13H2,1-3H3/t19-/m1/s1
• InChIKey: DYXYCNAHRNMNDI-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 6-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}naphthalen-2-ol
• 别名: 6-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 9.908809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41996962
• LogD (pH = 7.4): 1.8509537
• Log P: 3.2576149
• 摩尔折射率: 92.4963 cm^3
• 极化性: 37.433975 Å^3
• 极化表面积: 26.71 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: 2.79
• LOG S: -2.17
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3