4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine

• ChemBase编号: 839534
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(C(=O)N2CCC(C3CN(Cc4ccc(Cl)cc4)CC3)CC2)nonc1C
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C20H25ClN4O2/c1-14-19(23-27-22-14)20(26)25-10-7-16(8-11-25)17-6-9-24(13-17)12-15-2-4-18(21)5-3-15/h2-5,16-17H,6-13H2,1H3
• InChIKey: SDRPHUSSBPIACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine
• IUPAC传统名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine
• 别名: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75458354
• LogD (pH = 7.4): 0.8341725
• Log P: 2.4512835
• 摩尔折射率: 106.6244 cm^3
• 极化性: 40.02329 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4