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

• ChemBase编号: 738308
• 分子式: C22H33N3O4S
• 平均质量: 435.58012
• 单一同位素质量: 435.21917755
• SMILES: n1c(scc1C)CN(Cc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN(Cc1scc(n1)C)C
• InChI: InChI=1S/C22H33N3O4S/c1-16-15-30-22(23-16)13-24(2)11-17-4-5-20(21(10-17)28-3)29-14-19(27)12-25-8-6-18(26)7-9-25/h4-5,10,15,18-19,26-27H,6-9,11-14H2,1-3H3
• InChIKey: KUTHMXUMKWCJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[2-methoxy-4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[2-methoxy-4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[2-methoxy-4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]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): -3.0234904
• LogD (pH = 7.4): -0.048561726
• Log P: 0.8934717
• 摩尔折射率: 118.9725 cm^3
• 极化性: 46.4833 Å^3
• 极化表面积: 78.29 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: 2
• Log P: 0.64
• LOG S: -2.18
• 极化表面积: 78.29 Å^2
• 可自由旋转的化学键: 9