4-[2-({4-[1-(furan-3-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase编号: 313809
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: N1(C(=O)c2cocc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cocc1)SCCN1CCOCC1
• InChI: InChI=1S/C21H28N4O3S/c1-16-13-22-21(29-12-8-24-6-10-27-11-7-24)23-19(16)17-3-2-5-25(14-17)20(26)18-4-9-28-15-18/h4,9,13,15,17H,2-3,5-8,10-12,14H2,1H3
• InChIKey: YWSXXBAFJPOCAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({4-[1-(furan-3-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC传统名: 4-[2-({4-[1-(furan-3-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({4-[1-(3-furoyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6690025
• LogD (pH = 7.4): 2.382103
• Log P: 2.4058363
• 摩尔折射率: 115.3841 cm^3
• 极化性: 43.71707 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.07
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6