5-methoxy-2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyridin-4-ol

• ChemBase编号: 440519
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(C1CN(Cc2ncc(c(c2)O)OC)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H28N2O4/c1-15(2)28-19-8-4-6-16(10-19)22(26)17-7-5-9-24(13-17)14-18-11-20(25)21(27-3)12-23-18/h4,6,8,10-12,15,17H,5,7,9,13-14H2,1-3H3,(H,23,25)
• InChIKey: VLDCCEBKRCODQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)pyridin-4-ol
• IUPAC传统名: 2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• 别名: {1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 10.417644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2396214
• LogD (pH = 7.4): 2.889221
• Log P: 2.9161744
• 摩尔折射率: 108.0413 cm^3
• 极化性: 42.085163 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.19
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7