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

• ChemBase编号: 436105
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)c(oc(c1)C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H28N2O4/c1-13-7-17(14(2)24-13)18(22)20-10-15(8-16(11-20)12-21)9-19-3-5-23-6-4-19/h7,15-16,21H,3-6,8-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: IHELXLXOILYAAY-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6300327
• LogD (pH = 7.4): -0.12922958
• Log P: 0.09092049
• 摩尔折射率: 93.2889 cm^3
• 极化性: 35.2352 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.07
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4