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

• ChemBase编号: 377618
• 分子式: C24H42N4O3
• 平均质量: 434.61528
• 单一同位素质量: 434.32569122
• SMILES: N1(CC(COc2c(ccc(c2)CNC2CCN(CC2)CCC)OC)O)CCN(CC1)C
• Canonical SMILES: CCCN1CCC(CC1)NCc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C24H42N4O3/c1-4-9-27-10-7-21(8-11-27)25-17-20-5-6-23(30-3)24(16-20)31-19-22(29)18-28-14-12-26(2)13-15-28/h5-6,16,21-22,25,29H,4,7-15,17-19H2,1-3H3
• InChIKey: QCUIMCDSCHGDIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078788
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.543573
• LogD (pH = 7.4): -2.415897
• Log P: 1.3578178
• 摩尔折射率: 126.9878 cm^3
• 极化性: 50.098927 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.62
• LOG S: -0.48
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 8