1-[2-(2-phenylethyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 633348
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C20H23N5O2/c26-20(14-27-19-12-11-18-22-21-15-25(18)23-19)24-13-5-4-8-17(24)10-9-16-6-2-1-3-7-16/h1-3,6-7,11-12,15,17H,4-5,8-10,13-14H2
• InChIKey: WKDFGJRZGPOMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-phenylethyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-[2-(2-phenylethyl)piperidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-{2-oxo-2-[2-(2-phenylethyl)-1-piperidinyl]ethoxy}[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 16.494173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6154876
• LogD (pH = 7.4): 2.6155357
• Log P: 2.6155362
• 摩尔折射率: 114.2475 cm^3
• 极化性: 38.85015 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6