N-benzyl-3-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 679069
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-25(17-19-5-3-2-4-6-19)23(27)10-8-18-11-13-26(14-12-18)24(28)22-16-20-7-9-21(22)15-20/h2-7,9,18,20-22H,8,10-17H2,1H3/t20-,21+,22-/m1/s1
• InChIKey: VNMIABDZQSDLPY-BHIFYINESA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.905549
• LogD (pH = 7.4): 2.9055514
• Log P: 2.9055514
• 摩尔折射率: 113.0583 cm^3
• 极化性: 43.466873 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.52
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6