3-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 852078
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O3/c17-13-5-3-12(4-6-13)8-20-7-1-2-14(9-20)18-15(22)10-21-11-16(23)24-19-21/h3-6,11,14H,1-2,7-10H2,(H-,18,19,22,23)
• InChIKey: YEVJUYDMDOAKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{[1-(4-chlorobenzyl)-3-piperidinyl]amino}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7431653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.614508
• LogD (pH = 7.4): -1.9358624
• Log P: -1.6067262
• 摩尔折射率: 121.0476 cm^3
• 极化性: 34.314354 Å^3
• 极化表面积: 85.31 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 6