1-(4-benzylpiperidin-1-yl)-3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 497804
• 分子式: C28H38N2O2
• 平均质量: 434.61352
• 单一同位素质量: 434.29332847
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C28H38N2O2/c31-27(29-14-12-23(13-15-29)18-22-4-2-1-3-5-22)9-7-21-10-16-30(17-11-21)28(32)26-20-24-6-8-25(26)19-24/h1-6,8,21,23-26H,7,9-20H2/t24-,25+,26+/m1/s1
• InChIKey: WZAHNMQNIRRUOY-ZNZIZOMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8968334
• LogD (pH = 7.4): 3.896836
• Log P: 3.8968363
• 摩尔折射率: 129.8323 cm^3
• 极化性: 50.03471 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: 3.03
• LOG S: -5.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6