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

• ChemBase编号: 641168
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: n1c([nH]cc1C)CN(Cc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1[nH]cc(n1)C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H34N4O4/c1-16-11-23-22(24-16)14-25(2)12-17-10-20(29-3)4-5-21(17)30-15-19(28)13-26-8-6-18(27)7-9-26/h4-5,10-11,18-19,27-28H,6-9,12-15H2,1-3H3,(H,23,24)
• InChIKey: YQALIZOLSPXAGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726846
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.381948
• LogD (pH = 7.4): -0.82932305
• Log P: 0.11620894
• 摩尔折射率: 116.7189 cm^3
• 极化性: 45.51763 Å^3
• 极化表面积: 94.08 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: 7
• 质子供体: 3
• Log P: 0.24
• LOG S: -1.59
• 极化表面积: 94.08 Å^2
• 可自由旋转的化学键: 9