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

• ChemBase编号: 338741
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: n1c(noc1CN1CC(C(=O)N2CCOCC2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H23ClN4O3/c20-16-5-1-3-14(11-16)18-21-17(27-22-18)13-23-6-2-4-15(12-23)19(25)24-7-9-26-10-8-24/h1,3,5,11,15H,2,4,6-10,12-13H2
• InChIKey: DFKQQXIMKBUZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3480832
• LogD (pH = 7.4): 2.0129914
• Log P: 2.4021413
• 摩尔折射率: 113.6777 cm^3
• 极化性: 39.84877 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -1.35
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4