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

• ChemBase编号: 509583
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)CCC=C)ccc2)CC1
• Canonical SMILES: C=CCCC(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H37N3O2/c1-4-5-13-27(31)28-14-8-19-32-25-11-7-10-24(20-25)21-29-15-17-30(18-16-29)26-12-6-9-22(2)23(26)3/h4,6-7,9-12,20H,1,5,8,13-19,21H2,2-3H3,(H,28,31)
• InChIKey: CYECBNWQFCLDTH-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]pent-4-enamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]pent-4-enamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.67359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6758537
• LogD (pH = 7.4): 4.3904533
• Log P: 4.8895617
• 摩尔折射率: 133.8269 cm^3
• 极化性: 50.993973 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.41
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 11