4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 529877
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2)SCC1CCCO1
• InChI: InChI=1S/C24H29N3O4S/c1-16-13-25-24(32-15-19-5-3-9-29-19)26-22(16)18-4-2-8-27(14-18)23(28)17-6-7-20-21(12-17)31-11-10-30-20/h6-7,12-13,18-19H,2-5,8-11,14-15H2,1H3
• InChIKey: ODZMOLXWLUVSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-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): 3.3971379
• LogD (pH = 7.4): 3.397168
• Log P: 3.3971684
• 摩尔折射率: 124.9892 cm^3
• 极化性: 47.78679 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: 2.94
• LOG S: -5.91
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 5