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

• ChemBase编号: 851311
• 分子式: C31H38N4O3
• 平均质量: 514.65842
• 单一同位素质量: 514.2943911
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3ccc(NC(=O)C)cc3)ccc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C31H38N4O3/c1-23-7-4-10-30(24(23)2)35-18-16-34(17-19-35)22-26-8-5-9-29(21-26)38-20-6-15-32-31(37)27-11-13-28(14-12-27)33-25(3)36/h4-5,7-14,21H,6,15-20,22H2,1-3H3,(H,32,37)(H,33,36)
• InChIKey: HHBBTPHIROVSKQ-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]-4-acetamidobenzamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-acetamidobenzamide
• 别名: 4-(acetylamino)-N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.73468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.482053
• LogD (pH = 7.4): 4.196653
• Log P: 4.695761
• 摩尔折射率: 155.4874 cm^3
• 极化性: 58.104675 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.67
• LOG S: -6.95
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10