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

• ChemBase编号: 332985
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C
• InChI: InChI=1S/C25H32N4O3S/c1-18-16-26-25(33-14-11-28-9-12-31-13-10-28)27-23(18)20-6-4-8-29(17-20)24(30)22-15-19-5-2-3-7-21(19)32-22/h2-3,5,7,16,20,22H,4,6,8-15,17H2,1H3
• InChIKey: GDCWXJLZVKIVDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.688928
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4433308
• LogD (pH = 7.4): 3.1564314
• Log P: 3.1801648
• 摩尔折射率: 131.2172 cm^3
• 极化性: 50.674576 Å^3
• 极化表面积: 67.79 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: 2.77
• LOG S: -3.68
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6