1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 560848
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H31N3O2/c1-17-4-3-10-22(16-17)11-9-21(26)24-14-12-23(13-15-24)20-7-5-19(6-8-20)18(2)25/h5-8,17H,3-4,9-16H2,1-2H3
• InChIKey: LYXUQMXDEQHFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(4-{4-[3-(3-methyl-1-piperidinyl)propanoyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563398
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3531402
• LogD (pH = 7.4): -0.15381227
• Log P: 2.0568013
• 摩尔折射率: 105.9527 cm^3
• 极化性: 40.41926 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5