1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 645292
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C24H26N2O3/c27-23(25-20-4-1-3-19(15-20)22-5-2-12-29-22)17-8-10-26(11-9-17)24(28)21-14-16-6-7-18(21)13-16/h1-7,12,15-18,21H,8-11,13-14H2,(H,25,27)/t16-,18+,21-/m1/s1
• InChIKey: HSNFADDCAVQWLF-PLMTUMEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.778108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0492702
• LogD (pH = 7.4): 3.0492723
• Log P: 3.0492725
• 摩尔折射率: 113.4584 cm^3
• 极化性: 43.90573 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.76
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4