4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetamido}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 372466
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(NC(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)Nc1ccccc1
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-20(14-17-13-15-6-7-16(17)12-15)22-19-8-10-24(11-9-19)21(26)23-18-4-2-1-3-5-18/h1-7,15-17,19H,8-14H2,(H,22,25)(H,23,26)/t15-,16+,17+/m1/s1
• InChIKey: DCTRWTKTPOWYKS-IKGGRYGDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetamido}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetamido}-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.421754
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9607121
• LogD (pH = 7.4): 1.9607124
• Log P: 1.9607128
• 摩尔折射率: 103.8046 cm^3
• 极化性: 39.063953 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4