N-{[1-(dimethylamino)cyclohexyl]methyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 364478
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C19H32N4O3/c1-22(2)19(8-4-3-5-9-19)14-20-18(25)17-12-16(26-21-17)13-23-10-6-15(24)7-11-23/h12,15,24H,3-11,13-14H2,1-2H3,(H,20,25)
• InChIKey: UGGWYLMSXNEBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.195177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0430517
• LogD (pH = 7.4): -1.4639
• Log P: 0.71909916
• 摩尔折射率: 102.1705 cm^3
• 极化性: 39.01045 Å^3
• 极化表面积: 81.84 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: -0.74
• LOG S: -2.54
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6