4-(4-chlorophenoxy)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 734837
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1=C(CC(O1)CNC(=O)C1(Oc2ccc(Cl)cc2)CCNCC1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-2-14-11-16(25-22-14)12-21-17(23)18(7-9-20-10-8-18)24-15-5-3-13(19)4-6-15/h3-6,16,20H,2,7-12H2,1H3,(H,21,23)
• InChIKey: RIYJCVJTNYYCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.147356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9884988
• LogD (pH = 7.4): 0.03059218
• Log P: 2.2070813
• 摩尔折射率: 95.2929 cm^3
• 极化性: 37.69237 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 6