1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 455480
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H27N3O3/c29-24(27-20-8-9-23(26-16-20)31-21-4-2-1-3-5-21)18-10-12-28(13-11-18)25(30)22-15-17-6-7-19(22)14-17/h1-9,16-19,22H,10-15H2,(H,27,29)/t17-,19+,22-/m1/s1
• InChIKey: QMWVMZRXLNMZDJ-ZWCUEREDSA-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-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.218855
• LogD (pH = 7.4): 3.2188714
• Log P: 3.2188728
• 摩尔折射率: 120.3287 cm^3
• 极化性: 45.520798 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.37
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5