(3S,4R)-3-ethyl-4-methyl-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}piperidin-4-ol

• ChemBase编号: 506267
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)c2oc(cc2)CN2CCC(CC2)C)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(o1)CN1CCC(CC1)C
• InChI: InChI=1S/C20H32N2O3/c1-4-16-13-22(12-9-20(16,3)24)19(23)18-6-5-17(25-18)14-21-10-7-15(2)8-11-21/h5-6,15-16,24H,4,7-14H2,1-3H3/t16-,20+/m0/s1
• InChIKey: BGACHBQDJSFHAU-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5728557
• LogD (pH = 7.4): 1.1859769
• Log P: 1.8527964
• 摩尔折射率: 99.8114 cm^3
• 极化性: 38.344315 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.92
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4