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

• ChemBase编号: 860260
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(C(=O)C)ccc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H35N3O2/c1-3-24-13-15-26(16-14-24)23(28)8-7-20-9-11-25(12-10-20)18-21-5-4-6-22(17-21)19(2)27/h4-6,17,20H,3,7-16,18H2,1-2H3
• InChIKey: OSNUQOJVRGXVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-[3-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-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): -2.3526702
• LogD (pH = 7.4): 0.97869354
• Log P: 2.022908
• 摩尔折射率: 114.9758 cm^3
• 极化性: 44.492874 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -1.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6