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

• ChemBase编号: 469279
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(C(=O)CCC2CN(Cc3cc(C(=O)C)ccc3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C28H37N3O2/c1-23(32)27-11-5-9-26(19-27)22-30-14-6-10-25(21-30)12-13-28(33)31-17-15-29(16-18-31)20-24-7-3-2-4-8-24/h2-5,7-9,11,19,25H,6,10,12-18,20-22H2,1H3
• InChIKey: GGGFUHBWIJFDNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5179904
• LogD (pH = 7.4): 2.666488
• Log P: 3.4685268
• 摩尔折射率: 134.7628 cm^3
• 极化性: 52.261723 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.73
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8