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

• ChemBase编号: 336106
• 分子式: C27H30N2O2
• 平均质量: 414.5393
• 单一同位素质量: 414.23072821
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C27H30N2O2/c1-18-3-2-4-22(15-18)20-7-9-24(10-8-20)28-26(30)21-11-13-29(14-12-21)27(31)25-17-19-5-6-23(25)16-19/h2-10,15,19,21,23,25H,11-14,16-17H2,1H3,(H,28,30)/t19-,23+,25-/m1/s1
• InChIKey: VETSQAYEQIBFGD-HFRGRHLUSA-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-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5024447
• LogD (pH = 7.4): 4.502447
• Log P: 4.502447
• 摩尔折射率: 126.1087 cm^3
• 极化性: 48.837143 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.76
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4