3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 506857
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(C(=O)C)ccc3)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C27H35N3O2/c1-22(31)25-7-5-6-24(20-25)21-28-14-12-23(13-15-28)10-11-27(32)30-18-16-29(17-19-30)26-8-3-2-4-9-26/h2-9,20,23H,10-19,21H2,1H3
• InChIKey: SETNEMCPEDZTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-[3-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0054923
• LogD (pH = 7.4): 2.7804148
• Log P: 3.5572202
• 摩尔折射率: 130.7257 cm^3
• 极化性: 50.025898 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.12
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7