(3R,4R)-4-(azepan-1-yl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol

• ChemBase编号: 662745
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(occ1CN1C[C@H]([C@H](N2CCCCCC2)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c25-20-15-23(13-10-19(20)24-11-6-1-2-7-12-24)14-18-16-26-21(22-18)17-8-4-3-5-9-17/h3-5,8-9,16,19-20,25H,1-2,6-7,10-15H2/t19-,20-/m1/s1
• InChIKey: LIRXYCPIMALMDM-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1396788
• LogD (pH = 7.4): -0.1300665
• Log P: 2.5942223
• 摩尔折射率: 113.1807 cm^3
• 极化性: 40.903378 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.33
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4