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

• ChemBase编号: 818290
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)C[n+]1noc(c1)[O-])CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O4/c1-3-24(20(26)15-25-16-21(27)29-22-25)14-18-7-5-10-23(13-18)11-9-17-6-4-8-19(12-17)28-2/h4,6,8,12,16,18H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: YXJGLUHQARVIIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7491882
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4546751
• LogD (pH = 7.4): -1.4658529
• Log P: -1.4545312
• 摩尔折射率: 142.0463 cm^3
• 极化性: 42.202457 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.71
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 8