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

• ChemBase编号: 547566
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C20H33N3O4/c1-21(2)20(25)19-6-5-17(27-19)15-22-8-7-18(16(14-22)4-3-11-24)23-9-12-26-13-10-23/h5-6,16,18,24H,3-4,7-15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: UZATZXKMOZRHKS-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.66365
• LogD (pH = 7.4): -1.2847716
• Log P: -0.067029275
• 摩尔折射率: 105.8136 cm^3
• 极化性: 40.58225 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.79
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 7