[(3R,5R)-1-[5-(methoxymethyl)furan-2-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 619430
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H](CO)C[C@@H](C1)CN1CCOCC1
• InChI: InChI=1S/C18H28N2O5/c1-23-13-16-2-3-17(25-16)18(22)20-10-14(8-15(11-20)12-21)9-19-4-6-24-7-5-19/h2-3,14-15,21H,4-13H2,1H3/t14-,15-/m1/s1
• InChIKey: ICIJBDVEDSEYFJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[5-(methoxymethyl)furan-2-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-[5-(methoxymethyl)furan-2-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[5-(methoxymethyl)-2-furoyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2619202
• LogD (pH = 7.4): -0.79214656
• Log P: -0.59242314
• 摩尔折射率: 94.3116 cm^3
• 极化性: 36.105312 Å^3
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.32
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 6