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

• ChemBase编号: 755026
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1c([nH]cc1C)CN(Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1)C
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H32N4O3/c1-16-11-22-21(23-16)14-24(2)12-17-4-3-5-20(10-17)28-15-19(27)13-25-8-6-18(26)7-9-25/h3-5,10-11,18-19,26-27H,6-9,12-15H2,1-2H3,(H,22,23)
• InChIKey: UPWLPKNJFFGSJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726855
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6396875
• LogD (pH = 7.4): -0.740633
• Log P: 0.2738802
• 摩尔折射率: 110.2557 cm^3
• 极化性: 42.994114 Å^3
• 极化表面积: 84.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.15
• LOG S: -1.71
• 极化表面积: 84.85 Å^2
• 可自由旋转的化学键: 9