1-[4-(azonan-1-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 651238
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(CC(COc2ccc(CN3CCCCCCCC3)cc2)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCCCCCCC1
• InChI: InChI=1S/C23H39N3O2/c1-24-14-16-26(17-15-24)19-22(27)20-28-23-10-8-21(9-11-23)18-25-12-6-4-2-3-5-7-13-25/h8-11,22,27H,2-7,12-20H2,1H3
• InChIKey: XNPXHHCQFBKMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(azonan-1-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-(azonan-1-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[4-(azonan-1-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8575335
• LogD (pH = 7.4): -0.0041298
• Log P: 3.1764727
• 摩尔折射率: 117.0406 cm^3
• 极化性: 46.06732 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.93
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7