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

• ChemBase编号: 621938
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: n1c(coc1C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Cc1occ(n1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C15H24N2O2/c1-11-8-17(9-14-10-19-12(2)16-14)7-6-15(11,18)13-4-3-5-13/h10-11,13,18H,3-9H2,1-2H3/t11-,15+/m1/s1
• InChIKey: AMSOGOKODWHSAI-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89332765
• LogD (pH = 7.4): 0.70334935
• Log P: 1.0073684
• 摩尔折射率: 73.8019 cm^3
• 极化性: 29.016512 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: 0.83
• LOG S: -0.83
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3