2-[(1-methyl-1H-indol-3-yl)sulfanyl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 733045
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CCC(Oc2ncccn2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H22N4O2S/c1-23-13-18(16-5-2-3-6-17(16)23)27-14-19(25)24-11-7-15(8-12-24)26-20-21-9-4-10-22-20/h2-6,9-10,13,15H,7-8,11-12,14H2,1H3
• InChIKey: CXDDFUUFAKKTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1-methylindol-3-yl)sulfanyl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• 别名: 1-methyl-3-({2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}thio)-1H-indole

理论计算性质

JChem

• Acid pKa: 18.843988
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1384366
• LogD (pH = 7.4): 2.1384468
• Log P: 2.1384468
• 摩尔折射率: 107.2424 cm^3
• 极化性: 42.202477 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5