4-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 318723
• 分子式: C22H25F2N3O2S
• 平均质量: 433.5146064
• 单一同位素质量: 433.1635545
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cccc(c1F)F)SCC1CCCO1
• InChI: InChI=1S/C22H25F2N3O2S/c1-14-11-25-22(30-13-16-6-4-10-29-16)26-20(14)15-5-3-9-27(12-15)21(28)17-7-2-8-18(23)19(17)24/h2,7-8,11,15-16H,3-6,9-10,12-13H2,1H3
• InChIKey: ICKSYCVYPQIPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-[1-(2,3-difluorobenzoyl)-3-piperidinyl]-5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1694093
• LogD (pH = 7.4): 4.1694393
• Log P: 4.16944
• 摩尔折射率: 114.4646 cm^3
• 极化性: 42.85314 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -6.57
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5