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

• ChemBase编号: 696593
• 分子式: C17H31NO2
• 平均质量: 281.43354
• 单一同位素质量: 281.23547924
• SMILES: [C@]1([C@@H](CN(CC1)C1CCCCC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C17H31NO2/c1-14-13-18(16-5-3-2-4-6-16)10-9-17(14,19)15-7-11-20-12-8-15/h14-16,19H,2-13H2,1H3/t14-,17+/m1/s1
• InChIKey: CLFOBZNQKMSYDH-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3427436
• LogD (pH = 7.4): -0.5948145
• Log P: 2.1323788
• 摩尔折射率: 82.3261 cm^3
• 极化性: 32.692047 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: 2.48
• LOG S: -2.36
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2