1-[4-(2-methoxyethyl)piperazin-1-yl]-2-[(3-methoxyphenyl)amino]butan-1-one

• ChemBase编号: 745465
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C(=O)(N1CCN(CC1)CCOC)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C(Nc1cccc(c1)OC)CC
• InChI: InChI=1S/C18H29N3O3/c1-4-17(19-15-6-5-7-16(14-15)24-3)18(22)21-10-8-20(9-11-21)12-13-23-2/h5-7,14,17,19H,4,8-13H2,1-3H3
• InChIKey: YPNJIAWDZGMJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyethyl)piperazin-1-yl]-2-[(3-methoxyphenyl)amino]butan-1-one
• IUPAC传统名: 1-[4-(2-methoxyethyl)piperazin-1-yl]-2-[(3-methoxyphenyl)amino]butan-1-one
• 别名: (1-{[4-(2-methoxyethyl)piperazin-1-yl]carbonyl}propyl)(3-methoxyphenyl)amine

理论计算性质

JChem

• Acid pKa: 15.663725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.029607518
• LogD (pH = 7.4): 1.1989166
• Log P: 1.2981762
• 摩尔折射率: 96.5267 cm^3
• 极化性: 36.944035 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.83
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8