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

• ChemBase编号: 517874
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)C(N)(C)C)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H30N4O/c1-19(2,20)18(24)23-10-6-9-17(15-23)22-13-11-21(12-14-22)16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15,20H2,1-2H3
• InChIKey: AZLSJYGNSVFRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 2-methyl-1-oxo-1-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9038482
• LogD (pH = 7.4): 0.17959914
• Log P: 1.716913
• 摩尔折射率: 98.6051 cm^3
• 极化性: 38.219444 Å^3
• 极化表面积: 52.81 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: 1
• Log P: 1.64
• LOG S: -3.01
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3