1-{2-hydroxy-3-[4-methoxy-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 443248
• 分子式: C21H32N4O5
• 平均质量: 420.50258
• 单一同位素质量: 420.23727014
• SMILES: c1(nonc1C)CN(Cc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1nonc1C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H32N4O5/c1-15-20(23-30-22-15)13-24(2)11-16-10-19(28-3)4-5-21(16)29-14-18(27)12-25-8-6-17(26)7-9-25/h4-5,10,17-18,26-27H,6-9,11-14H2,1-3H3
• InChIKey: FJEKKZKDICZFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[4-methoxy-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[4-methoxy-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[4-methoxy-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.3122976
• LogD (pH = 7.4): -1.0920236
• Log P: -0.16817032
• 摩尔折射率: 114.2855 cm^3
• 极化性: 43.849663 Å^3
• 极化表面积: 104.32 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: 9
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.84
• 极化表面积: 104.32 Å^2
• 可自由旋转的化学键: 9