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

• ChemBase编号: 321438
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C20H25ClN4O3/c21-18-3-1-15(2-4-18)11-23-8-5-17(12-23)16-6-9-24(10-7-16)19(26)13-25-14-20(27)28-22-25/h1-4,14,16-17H,5-13H2
• InChIKey: NBMWNOUPZWEHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-[2-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7522316
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1218973
• LogD (pH = 7.4): -1.1305822
• Log P: -1.1217862
• 摩尔折射率: 138.4011 cm^3
• 极化性: 40.921295 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.06
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 6