N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-methoxyacetamide

• ChemBase编号: 856064
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)COC)ccc2)CC1
• Canonical SMILES: COCC(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C25H35N3O3/c1-20-7-4-10-24(21(20)2)28-14-12-27(13-15-28)18-22-8-5-9-23(17-22)31-16-6-11-26-25(29)19-30-3/h4-5,7-10,17H,6,11-16,18-19H2,1-3H3,(H,26,29)
• InChIKey: GOZDXAAVUHIZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-methoxyacetamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-methoxyacetamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.015652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.216047
• LogD (pH = 7.4): 2.9306467
• Log P: 3.429755
• 摩尔折射率: 126.4073 cm^3
• 极化性: 48.22211 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.82
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9