4-[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

• ChemBase编号: 830058
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)C2CN(c3cc(ncn3)COC)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H22ClN3O3/c1-25-11-15-9-18(22-12-21-15)23-7-3-4-13(10-23)19(24)16-8-14(20)5-6-17(16)26-2/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3
• InChIKey: BYRXTHSSMGXADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• 别名: (5-chloro-2-methoxyphenyl){1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.634335
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.118933
• LogD (pH = 7.4): 3.138856
• Log P: 3.139116
• 摩尔折射率: 101.8223 cm^3
• 极化性: 38.425644 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.36
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6