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

• ChemBase编号: 606470
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C24H34N4O3/c1-19-6-2-3-7-21(19)12-15-26-13-10-20(11-14-26)16-28(22-8-4-5-9-22)23(29)17-27-18-24(30)31-25-27/h2-3,6-7,18,20,22H,4-5,8-17H2,1H3
• InChIKey: XBSXKASYEVORID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.751868
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17284003
• LogD (pH = 7.4): 0.16818066
• Log P: 0.17289893
• 摩尔折射率: 152.3877 cm^3
• 极化性: 46.220726 Å^3
• 极化表面积: 76.52 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: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.29
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 9