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

• ChemBase编号: 409681
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: n1(c(ncc1)C)CCN(Cc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCn1ccnc1C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H36N4O4/c1-18-24-8-11-27(18)13-12-25(2)15-19-14-22(30-3)4-5-23(19)31-17-21(29)16-26-9-6-20(28)7-10-26/h4-5,8,11,14,20-21,28-29H,6-7,9-10,12-13,15-17H2,1-3H3
• InChIKey: WVJWEMULMLHBPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.1847997
• LogD (pH = 7.4): -1.2223573
• Log P: 0.33566087
• 摩尔折射率: 121.6142 cm^3
• 极化性: 47.27754 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: 0.64
• LOG S: -1.74
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 10