1-(2-hydroxy-3-{4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol

• ChemBase编号: 407641
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: c1(CN2CCN(CC2)C)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H35N3O4/c1-22-9-11-24(12-10-22)14-17-13-20(27-2)3-4-21(17)28-16-19(26)15-23-7-5-18(25)6-8-23/h3-4,13,18-19,25-26H,5-12,14-16H2,1-2H3
• InChIKey: UDZBREFCJQRBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-3-{4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol
• IUPAC传统名: 1-(2-hydroxy-3-{4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol
• 别名: 1-(2-hydroxy-3-{4-methoxy-2-[(4-methyl-1-piperazinyl)methyl]phenoxy}propyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.019299
• LogD (pH = 7.4): -1.4805497
• Log P: 0.1527888
• 摩尔折射率: 111.2831 cm^3
• 极化性: 43.661873 Å^3
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.73
• LOG S: 0.29
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 7