N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 493792
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H27N3O3/c1-12-5-8-20(9-6-12)11-13-2-3-16(23-13)17(22)19-14-4-7-18-10-15(14)21/h2-3,12,14-15,18,21H,4-11H2,1H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: RCYKMBYBVOYCHY-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790661
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.524978
• LogD (pH = 7.4): -2.596384
• Log P: 0.060055446
• 摩尔折射率: 88.7883 cm^3
• 极化性: 34.35925 Å^3
• 极化表面积: 77.74 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: 3
• Log P: 0.25
• LOG S: -3.07
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4