1-[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 565606
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-16(23)19(17-6-4-3-5-7-17)8-10-21(11-9-19)18(24)22-14-12-20(2)13-15-22/h3-7H,8-15H2,1-2H3
• InChIKey: UCDQYZVVUJALCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(4-methylpiperazine-1-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(4-methyl-1-piperazinyl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935646
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6939841
• LogD (pH = 7.4): 1.4441062
• Log P: 1.4705445
• 摩尔折射率: 95.3085 cm^3
• 极化性: 36.751076 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.31
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2