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

• ChemBase编号: 850367
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: n1n(ccc1)CCCNCc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CNCCCn1cccn1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H34N4O4/c1-29-21-4-5-22(30-17-20(28)16-25-12-6-19(27)7-13-25)18(14-21)15-23-8-2-10-26-11-3-9-24-26/h3-5,9,11,14,19-20,23,27-28H,2,6-8,10,12-13,15-17H2,1H3
• InChIKey: XCGCGXHUUSWROS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045884
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.5379615
• LogD (pH = 7.4): -2.3349752
• Log P: 0.21216196
• 摩尔折射率: 127.7961 cm^3
• 极化性: 45.509304 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.11
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 11