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

• ChemBase编号: 524532
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)C[n+]1noc(c1)[O-])C
• InChI: InChI=1S/C20H28N4O4/c1-22(19(25)14-24-15-20(26)28-21-24)12-16-6-5-10-23(13-16)11-9-17-7-3-4-8-18(17)27-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: WCXKLKLOMLWNAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7494543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8114693
• LogD (pH = 7.4): -1.8216022
• Log P: -1.8113391
• 摩尔折射率: 137.2977 cm^3
• 极化性: 40.36857 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.0
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 8