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

• ChemBase编号: 433042
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: [C@]1([C@@H](CN(Cc2cocc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cocc1
• InChI: InChI=1S/C16H25NO3/c1-13-10-17(11-14-2-7-20-12-14)6-5-16(13,18)15-3-8-19-9-4-15/h2,7,12-13,15,18H,3-6,8-11H2,1H3/t13-,16+/m1/s1
• InChIKey: RPFLWNTWCNDBGX-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(furan-3-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(furan-3-ylmethyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(3-furylmethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6445605
• LogD (pH = 7.4): 0.11295378
• Log P: 1.1978269
• 摩尔折射率: 78.4379 cm^3
• 极化性: 30.670633 Å^3
• 极化表面积: 45.84 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: 1.01
• LOG S: -1.09
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3