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

• ChemBase编号: 712553
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc2c(c1)OCO2)SCC1CCCO1
• InChI: InChI=1S/C23H27N3O4S/c1-15-11-24-23(31-13-18-5-3-9-28-18)25-21(15)17-4-2-8-26(12-17)22(27)16-6-7-19-20(10-16)30-14-29-19/h6-7,10-11,17-18H,2-5,8-9,12-14H2,1H3
• InChIKey: QOSFIYYHBIALKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5072389
• LogD (pH = 7.4): 3.507269
• Log P: 3.5072694
• 摩尔折射率: 119.7987 cm^3
• 极化性: 45.948025 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.22
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 5