1-{5-[(cycloheptylamino)methyl]-2-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 316247
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CNC2CCCCCC2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNC1CCCCCC1
• InChI: InChI=1S/C23H39N3O3/c1-25-11-13-26(14-12-25)17-21(27)18-29-23-15-19(9-10-22(23)28-2)16-24-20-7-5-3-4-6-8-20/h9-10,15,20-21,24,27H,3-8,11-14,16-18H2,1-2H3
• InChIKey: DXVLVJZTKOYNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(cycloheptylamino)methyl]-2-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-[(cycloheptylamino)methyl]-2-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{5-[(cycloheptylamino)methyl]-2-methoxyphenoxy}-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0815063
• LogD (pH = 7.4): -0.57293177
• Log P: 2.6955204
• 摩尔折射率: 117.8793 cm^3
• 极化性: 46.72987 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.09
• LOG S: -1.64
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8