4-{[4-(2-aminoethyl)phenyl]methyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 640238
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CN(C(C1)C)Cc1ccc(cc1)CCN)c1cc(ccc1)C
• Canonical SMILES: NCCc1ccc(cc1)CN1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C21H27N3O/c1-16-4-3-5-20(12-16)24-13-17(2)23(15-21(24)25)14-19-8-6-18(7-9-19)10-11-22/h3-9,12,17H,10-11,13-15,22H2,1-2H3
• InChIKey: HOCOHYBBPGHPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-aminoethyl)phenyl]methyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{[4-(2-aminoethyl)phenyl]methyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[4-(2-aminoethyl)benzyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.52309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1626985
• LogD (pH = 7.4): 0.51293904
• Log P: 2.863895
• 摩尔折射率: 102.7979 cm^3
• 极化性: 39.890533 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.07
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5