N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 318603
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1CC)CN(C(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)C1(CCNCC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C19H26N4O3/c1-4-17-21-16(22-26-17)13-23(3)18(24)19(9-11-20-12-10-19)25-15-7-5-14(2)6-8-15/h5-8,20H,4,9-13H2,1-3H3
• InChIKey: YYHHKYOBKSMSOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2836891
• LogD (pH = 7.4): -0.17254093
• Log P: 2.013363
• 摩尔折射率: 99.2658 cm^3
• 极化性: 37.832867 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.77
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6