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

• ChemBase编号: 537073
• 分子式: C23H35N3O4S
• 平均质量: 449.6067
• 单一同位素质量: 449.23482762
• SMILES: n1c(c(sc1)CCCNCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC)C
• Canonical SMILES: COc1cc(CNCCCc2scnc2C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H35N3O4S/c1-17-23(31-16-25-17)4-3-9-24-13-18-5-6-21(22(12-18)29-2)30-15-20(28)14-26-10-7-19(27)8-11-26/h5-6,12,16,19-20,24,27-28H,3-4,7-11,13-15H2,1-2H3
• InChIKey: ZUCLWFWRXJJECV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045743
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.5062847
• LogD (pH = 7.4): -1.6995896
• Log P: 1.3029267
• 摩尔折射率: 123.6449 cm^3
• 极化性: 48.241627 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.93
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 11