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

• ChemBase编号: 613689
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N(C(c1nocc1)C)C
• Canonical SMILES: CC(N(C(=O)C1(CCNCC1)Oc1ccc(cc1)C)C)c1ccon1
• InChI: InChI=1S/C19H25N3O3/c1-14-4-6-16(7-5-14)25-19(9-11-20-12-10-19)18(23)22(3)15(2)17-8-13-24-21-17/h4-8,13,15,20H,9-12H2,1-3H3
• InChIKey: VPJHSLIHBSBMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenoxy)-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: N-methyl-4-(4-methylphenoxy)-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1286099
• LogD (pH = 7.4): -0.1178371
• Log P: 2.0585487
• 摩尔折射率: 95.4851 cm^3
• 极化性: 36.929058 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5