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

• ChemBase编号: 670412
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(cc(o1)CNC(=O)C1CN(C2CCOCC2)CCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H26N4O3/c25-20(16-4-2-8-24(14-16)17-5-9-26-10-6-17)22-13-18-11-19(23-27-18)15-3-1-7-21-12-15/h1,3,7,11-12,16-17H,2,4-6,8-10,13-14H2,(H,22,25)
• InChIKey: NVJOIRJCDNVHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.54745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8369942
• LogD (pH = 7.4): -1.7838061
• Log P: 0.62153
• 摩尔折射率: 101.9498 cm^3
• 极化性: 40.434727 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.1
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5