3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 785558
• 分子式: C28H41N3O
• 平均质量: 435.64464
• 单一同位素质量: 435.32496295
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H41N3O/c1-28(2)24-10-9-23(26(28)20-24)21-29-14-12-22(13-15-29)8-11-27(32)31-18-16-30(17-19-31)25-6-4-3-5-7-25/h3-7,9,22,24,26H,8,10-21H2,1-2H3/t24-,26-/m0/s1
• InChIKey: QUQYATJTVPEPRY-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-[3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)propanoyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8773187
• LogD (pH = 7.4): 1.9703879
• Log P: 4.314567
• 摩尔折射率: 133.946 cm^3
• 极化性: 51.590668 Å^3
• 极化表面积: 26.79 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: 4.49
• LOG S: -5.11
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6