2-[methyl(piperidin-4-yl)amino]-1-(3-phenylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 785587
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CN(C2CCNCC2)C)CC(NCC1)c1ccccc1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C18H28N4O/c1-21(16-7-9-19-10-8-16)14-18(23)22-12-11-20-17(13-22)15-5-3-2-4-6-15/h2-6,16-17,19-20H,7-14H2,1H3
• InChIKey: PUCWEEIYOKCESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-1-(3-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-1-(3-phenylpiperazin-1-yl)ethanone
• 别名: N-methyl-N-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.8594346
• LogD (pH = 7.4): -2.7731283
• Log P: 0.2006323
• 摩尔折射率: 92.8829 cm^3
• 极化性: 36.764023 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.39
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4