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

• ChemBase编号: 506884
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1onc(c1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C17H28N2O3/c1-12-10-19(11-16-13(2)18-22-14(16)3)7-6-17(12,20)15-4-8-21-9-5-15/h12,15,20H,4-11H2,1-3H3/t12-,17+/m1/s1
• InChIKey: SSWXJYKKBQWIST-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.093196
• LogD (pH = 7.4): -0.33634865
• Log P: 0.7530582
• 摩尔折射率: 87.1077 cm^3
• 极化性: 33.324516 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -0.98
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3