1-({3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 378288
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H26N4O3/c25-15-7-11-23(12-8-15)14-16-13-18(22-27-16)20(26)24-10-4-2-6-19(24)17-5-1-3-9-21-17/h1,3,5,9,13,15,19,25H,2,4,6-8,10-12,14H2
• InChIKey: PTKUQSOCWLXXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• 别名: 1-({3-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5459399
• LogD (pH = 7.4): 0.739611
• Log P: 0.8516865
• 摩尔折射率: 101.9651 cm^3
• 极化性: 38.815098 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.93
• LOG S: -0.26
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4