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

• ChemBase编号: 410146
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H26ClN3O3/c1-15-19(23-20(28-15)16-4-6-18(22)7-5-16)14-24-8-2-3-17(13-24)21(26)25-9-11-27-12-10-25/h4-7,17H,2-3,8-14H2,1H3
• InChIKey: GGOFTURDRWHPGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08351463
• LogD (pH = 7.4): 1.6841403
• Log P: 2.4173093
• 摩尔折射率: 118.762 cm^3
• 极化性: 42.455334 Å^3
• 极化表面积: 58.81 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: 3.04
• LOG S: -2.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4