5-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 726164
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C19H30N2O4/c1-14-12-21(9-8-19(14,23)15-6-10-24-11-7-15)13-16-4-5-17(25-16)18(22)20(2)3/h4-5,14-15,23H,6-13H2,1-3H3/t14-,19+/m1/s1
• InChIKey: YULBXEOYPBEIRP-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.27305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9832584
• LogD (pH = 7.4): -0.24310514
• Log P: 0.33582148
• 摩尔折射率: 97.0647 cm^3
• 极化性: 37.217106 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: 0.03
• LOG S: -3.09
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4