6-[1-(4-chloro-3-methylbenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 588315
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-11-8-13(5-6-15(11)19)18(24)22-7-3-4-14(10-22)16-9-17(23)21-12(2)20-16/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,20,21,23)
• InChIKey: RQHSJHDLLRPVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chloro-3-methylbenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(4-chloro-3-methylbenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(4-chloro-3-methylbenzoyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.77919
• LogD (pH = 7.4): 3.7791908
• Log P: 3.7792015
• 摩尔折射率: 94.5926 cm^3
• 极化性: 35.47347 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.71
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2