3-methoxy-2,2-dimethyl-1-(3-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 362246
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)C(COC)(C)C)CC(NCC1)c1ccccc1
• Canonical SMILES: COCC(C(=O)N1CCNC(C1)c1ccccc1)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,12-20-3)15(19)18-10-9-17-14(11-18)13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
• InChIKey: HKFKOEVBUSSQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2,2-dimethyl-1-(3-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-methoxy-2,2-dimethyl-1-(3-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-methoxy-2,2-dimethylpropanoyl)-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.120075636
• LogD (pH = 7.4): 1.6105213
• Log P: 1.8272674
• 摩尔折射率: 79.5258 cm^3
• 极化性: 31.43885 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.54
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4