N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-(1H-indol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 689194
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(ccc2c1cccc2)Cc1oc(C(=O)N[C@H]2[C@H](O)CNCC2)cc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(o1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H21N3O3/c23-17-11-20-9-7-15(17)21-19(24)18-6-5-14(25-18)12-22-10-8-13-3-1-2-4-16(13)22/h1-6,8,10,15,17,20,23H,7,9,11-12H2,(H,21,24)/t15-,17-/m1/s1
• InChIKey: BKVXVNJRULPUMC-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-(1H-indol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-(indol-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-5-(1H-indol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.975138
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1290662
• LogD (pH = 7.4): -0.95960474
• Log P: 1.0281847
• 摩尔折射率: 94.1508 cm^3
• 极化性: 37.211433 Å^3
• 极化表面积: 79.43 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: 3
• Log P: 1.25
• LOG S: -2.74
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 4