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

• ChemBase编号: 446759
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: n1c(noc1CN1CCC(C(=O)N2CCOCC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O3/c20-16-3-1-14(2-4-16)18-21-17(27-22-18)13-23-7-5-15(6-8-23)19(25)24-9-11-26-12-10-24/h1-4,15H,5-13H2
• InChIKey: DHWSSFDTOKJRGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5187665
• LogD (pH = 7.4): 2.030006
• Log P: 2.2562017
• 摩尔折射率: 113.8317 cm^3
• 极化性: 39.85086 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: 1.2
• LOG S: -1.52
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4