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

• ChemBase编号: 475922
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: c1(n(ccn1)C)CN(Cc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC)C(C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C24H38N4O4/c1-18(2)28(16-24-25-9-12-26(24)3)14-19-5-6-22(23(13-19)31-4)32-17-21(30)15-27-10-7-20(29)8-11-27/h5-6,9,12-13,18,20-21,29-30H,7-8,10-11,14-17H2,1-4H3
• InChIKey: FDGAWMKFFNYFNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045729
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.115827
• LogD (pH = 7.4): -0.035657454
• Log P: 0.98189783
• 摩尔折射率: 126.1915 cm^3
• 极化性: 49.194016 Å^3
• 极化表面积: 83.22 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: 8
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.1
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 9