3-{2-oxo-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 396281
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCc2c(C1)cccc2)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C18H22N4O3/c23-17(12-22-13-18(24)25-19-22)21-8-3-6-16(11-21)20-9-7-14-4-1-2-5-15(14)10-20/h1-2,4-5,13,16H,3,6-12H2
• InChIKey: SESVDLBAVQTMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7419837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9477773
• LogD (pH = 7.4): -1.9904265
• Log P: -1.9471966
• 摩尔折射率: 124.4491 cm^3
• 极化性: 35.271877 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.73
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 4