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

• ChemBase编号: 679984
• 分子式: C19H25ClN4O3
• 平均质量: 392.8798
• 单一同位素质量: 392.16151836
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C[n+]1noc(c1)[O-])C
• InChI: InChI=1S/C19H25ClN4O3/c1-22(18(25)13-24-14-19(26)27-21-24)12-16-7-10-23(11-8-16)9-6-15-2-4-17(20)5-3-15/h2-5,14,16H,6-13H2,1H3
• InChIKey: YHHLZTNGBIFZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[({1-[2-(4-chlorophenyl)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: -2.7522202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0912849
• LogD (pH = 7.4): -1.0994955
• Log P: -1.0911798
• 摩尔折射率: 135.7381 cm^3
• 极化性: 39.731354 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.87
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 8