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

• ChemBase编号: 547320
• 分子式: C28H41N3O2
• 平均质量: 451.64404
• 单一同位素质量: 451.31987757
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)C(CC)CC)ccc2)CC1
• Canonical SMILES: CCC(C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C)CC
• InChI: InChI=1S/C28H41N3O2/c1-5-25(6-2)28(32)29-14-9-19-33-26-12-8-11-24(20-26)21-30-15-17-31(18-16-30)27-13-7-10-22(3)23(27)4/h7-8,10-13,20,25H,5-6,9,14-19,21H2,1-4H3,(H,29,32)
• InChIKey: YEHKVGXLTOLQBE-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-ethylbutanamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-ethylbutanamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-ethylbutanamide

理论计算性质

JChem

• Acid pKa: 15.712068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5228279
• LogD (pH = 7.4): 5.2374277
• Log P: 5.736536
• 摩尔折射率: 138.3573 cm^3
• 极化性: 53.076298 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.49
• LOG S: -6.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9