4-[2-({5-methyl-4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase编号: 328858
• 分子式: C25H34N4O2S2
• 平均质量: 486.69306
• 单一同位素质量: 486.21231835
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCCN3CCOCC3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1csc2c1CCCC2)SCCN1CCOCC1
• InChI: InChI=1S/C25H34N4O2S2/c1-18-15-26-25(32-14-11-28-9-12-31-13-10-28)27-23(18)19-5-4-8-29(16-19)24(30)21-17-33-22-7-3-2-6-20(21)22/h15,17,19H,2-14,16H2,1H3
• InChIKey: PEMLCNJFLUWMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({5-methyl-4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC传统名: 4-[2-({5-methyl-4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({5-methyl-4-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinyl]-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): 3.8938925
• LogD (pH = 7.4): 4.606993
• Log P: 4.6307263
• 摩尔折射率: 137.3968 cm^3
• 极化性: 51.972477 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.38
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6