1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)ethan-1-one

• ChemBase编号: 508638
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C21H25N5O2S/c1-15-22-23-19-11-12-20(24-26(15)19)29-14-21(28)25-13-3-2-4-17(25)8-5-16-6-9-18(27)10-7-16/h6-7,9-12,17,27H,2-5,8,13-14H2,1H3
• InChIKey: KSQFZEBXUZIXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)ethanone
• 别名: 4-[2-(1-{[(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]acetyl}-2-piperidinyl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.909348
• LogD (pH = 7.4): 2.9062152
• Log P: 2.9095902
• 摩尔折射率: 127.1124 cm^3
• 极化性: 43.603302 Å^3
• 极化表面积: 83.62 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: 1
• Log P: 2.59
• LOG S: -5.88
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6