4-(4-methylphenoxy)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 459517
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(cc(o1)CNC(=O)C1(Oc2ccc(cc2)C)CCNCC1)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C22H24N4O3/c1-16-4-6-18(7-5-16)28-22(8-11-23-12-9-22)21(27)25-15-19-13-20(26-29-19)17-3-2-10-24-14-17/h2-7,10,13-14,23H,8-9,11-12,15H2,1H3,(H,25,27)
• InChIKey: USINCQOZWTZGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.616762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2831272
• LogD (pH = 7.4): -0.2565147
• Log P: 1.920041
• 摩尔折射率: 109.1015 cm^3
• 极化性: 43.297436 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 1.47
• LOG S: -3.31
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6