(3R,4R)-4-cyclobutyl-3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 446741
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: [C@]1([C@@H](CN(Cc2onc(c2)C)CC1)C)(C1CCC1)O
• Canonical SMILES: Cc1noc(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C15H24N2O2/c1-11-9-17(10-14-8-12(2)16-19-14)7-6-15(11,18)13-4-3-5-13/h8,11,13,18H,3-7,9-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: MNUOAIVFBXIQNR-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[(3-methyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.306018
• LogD (pH = 7.4): 0.46705323
• Log P: 1.2768571
• 摩尔折射率: 75.085 cm^3
• 极化性: 29.01735 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.15
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3