6-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 823991
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2c(cc3c(c2)OCO3)Cl)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-11-20-15(7-18(23)21-11)12-3-2-4-22(8-12)9-13-5-16-17(6-14(13)19)25-10-24-16/h5-7,12H,2-4,8-10H2,1H3,(H,20,21,23)
• InChIKey: AYOXAAMQFPZDCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8602271
• LogD (pH = 7.4): 3.4008152
• Log P: 3.649628
• 摩尔折射率: 94.9892 cm^3
• 极化性: 36.641273 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.35
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3