(3R,4R)-1-(5-methoxyfuran-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 736126
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COc1ccc(o1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H25NO5/c1-12-11-18(16(19)14-3-4-15(21-2)23-14)8-7-17(12,20)13-5-9-22-10-6-13/h3-4,12-13,20H,5-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: LRLWTJUSSWMCPD-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-methoxyfuran-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-methoxyfuran-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(5-methoxy-2-furoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.271367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40604332
• LogD (pH = 7.4): 0.4060433
• Log P: 0.40604335
• 摩尔折射率: 84.361 cm^3
• 极化性: 32.738525 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.93
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3