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

• ChemBase编号: 734507
• 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(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)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)13-16-7-10-23(11-8-16)12-9-17-5-3-4-6-18(17)27-2/h3-6,15-16H,7-14H2,1-2H3
• InChIKey: NNRDENVBJZCQOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7495496
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.853062
• LogD (pH = 7.4): -1.8659154
• Log P: -1.852896
• 摩尔折射率: 137.3965 cm^3
• 极化性: 40.368572 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: 1.48
• LOG S: -3.31
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 8