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

• ChemBase编号: 613606
• 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)NCC1CN(C(C)C)CCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C19H32N4O3/c1-14(2)23-7-3-4-15(12-23)11-20-19(25)18-10-17(26-21-18)13-22-8-5-16(24)6-9-22/h10,14-16,24H,3-9,11-13H2,1-2H3,(H,20,25)
• InChIKey: AOSPSIBYZRVTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.433738
• LogD (pH = 7.4): -1.7527257
• Log P: 0.27976197
• 摩尔折射率: 102.5853 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: -0.88
• LOG S: -2.42
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6