6-[1-(3,5-dichloro-4-methylbenzoyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 330848
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C17H17Cl2N3O2/c1-10-13(18)5-12(6-14(10)19)17(24)22-4-2-3-11(8-22)15-7-16(23)21-9-20-15/h5-7,9,11H,2-4,8H2,1H3,(H,20,21,23)
• InChIKey: POVNKAFKIWMVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,5-dichloro-4-methylbenzoyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(3,5-dichloro-4-methylbenzoyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-[1-(3,5-dichloro-4-methylbenzoyl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9171078
• LogD (pH = 7.4): 3.9170902
• Log P: 3.9171107
• 摩尔折射率: 94.773 cm^3
• 极化性: 35.63153 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: 1.72
• LOG S: -3.34
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2