1-{4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase编号: 664206
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)C)cc2)CC1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-15(23)16-6-8-17(9-7-16)21-11-13-22(14-12-21)19(24)18-5-3-4-10-20(18)2/h6-9,18H,3-5,10-14H2,1-2H3
• InChIKey: BADWCUDICVQOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-(4-{4-[(1-methylpiperidin-2-yl)carbonyl]piperazin-1-yl}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): -0.73640865
• LogD (pH = 7.4): 1.0191271
• Log P: 1.666772
• 摩尔折射率: 96.527 cm^3
• 极化性: 36.73526 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3