1-{2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 645637
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: N1(Cc2cc(OCC(CN3CCN(CC3)C)O)c(cc2)OC)CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C23H40N4O3/c1-4-7-25-12-14-26(15-13-25)17-20-5-6-22(29-3)23(16-20)30-19-21(28)18-27-10-8-24(2)9-11-27/h5-6,16,21,28H,4,7-15,17-19H2,1-3H3
• InChIKey: OMIHGCQWDIVEQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.016961
• LogD (pH = 7.4): -0.535678
• Log P: 1.5611792
• 摩尔折射率: 122.8815 cm^3
• 极化性: 48.255753 Å^3
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: 0.48
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 7