(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(propan-2-yl)piperidin-4-ol

• ChemBase编号: 818964
• 分子式: C14H27NO2
• 平均质量: 241.36968
• 单一同位素质量: 241.20417911
• SMILES: [C@]1([C@@H](CN(CC1)C(C)C)C)(C1CCOCC1)O
• Canonical SMILES: CC(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C14H27NO2/c1-11(2)15-7-6-14(16,12(3)10-15)13-4-8-17-9-5-13/h11-13,16H,4-10H2,1-3H3/t12-,14+/m1/s1
• InChIKey: KPSOTQBVKYIZHC-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(propan-2-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-isopropyl-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-isopropyl-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.280523
• LogD (pH = 7.4): -1.0012128
• Log P: 1.1064912
• 摩尔折射率: 70.4793 cm^3
• 极化性: 27.89444 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.05
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2