6-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 445408
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cc(c(c(c2)OC)O)Cl)CC1)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2cc(O)nc(n2)C)cc(c1O)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-11-20-15(9-17(23)21-11)13-3-5-22(6-4-13)10-12-7-14(19)18(24)16(8-12)25-2/h7-9,13,24H,3-6,10H2,1-2H3,(H,20,21,23)
• InChIKey: IJTYAGLCUGMEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-[1-(3-chloro-4-hydroxy-5-methoxybenzyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 8.517005
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.442798
• LogD (pH = 7.4): 3.0035875
• Log P: 3.117433
• 摩尔折射率: 97.8204 cm^3
• 极化性: 37.313908 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.31
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4