4-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propoxy}benzamide

• ChemBase编号: 788871
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: [C@]1([C@@H](CN(CC1)CCCOc1ccc(C(=O)N)cc1)O)(O)CC
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H26N2O4/c1-2-17(22)8-10-19(12-15(17)20)9-3-11-23-14-6-4-13(5-7-14)16(18)21/h4-7,15,20,22H,2-3,8-12H2,1H3,(H2,18,21)/t15-,17-/m1/s1
• InChIKey: ZRSXPWRSTSUOPG-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propoxy}benzamide
• 别名: 4-{3-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propoxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.368569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6518466
• LogD (pH = 7.4): -0.8918826
• Log P: 0.17568308
• 摩尔折射率: 88.4677 cm^3
• 极化性: 34.30576 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.31
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7