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

• ChemBase编号: 779452
• 分子式: C25H44N4O3
• 平均质量: 448.64186
• 单一同位素质量: 448.34134129
• SMILES: N1(CCC(CC1)CNCc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H44N4O3/c1-20(2)29-9-7-21(8-10-29)16-26-17-22-5-6-24(31-4)25(15-22)32-19-23(30)18-28-13-11-27(3)12-14-28/h5-6,15,20-21,23,26,30H,7-14,16-19H2,1-4H3
• InChIKey: LCNYWXXJWOZMNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0788
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -7.392828
• LogD (pH = 7.4): -3.521127
• Log P: 1.7124711
• 摩尔折射率: 131.7006 cm^3
• 极化性: 51.94233 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: 0.85
• LOG S: -0.86
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 9