1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-phenoxyethan-1-one

• ChemBase编号: 741647
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: N1(C(=O)COc2ccccc2)CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCC2CCCO2)ncc1C)COc1ccccc1
• InChI: InChI=1S/C23H29N3O3S/c1-17-13-24-23(30-16-20-10-6-12-28-20)25-22(17)18-7-5-11-26(14-18)21(27)15-29-19-8-3-2-4-9-19/h2-4,8-9,13,18,20H,5-7,10-12,14-16H2,1H3
• InChIKey: DEHSQPXMHROPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-phenoxyethan-1-one
• IUPAC传统名: 1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-phenoxyethanone
• 别名: 5-methyl-4-[1-(phenoxyacetyl)-3-piperidinyl]-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.580568
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5467346
• LogD (pH = 7.4): 3.5467646
• Log P: 3.546765
• 摩尔折射率: 119.3234 cm^3
• 极化性: 46.195976 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.1
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7