N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-4-methylbenzamide

• ChemBase编号: 555639
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(c2c(C)cccc2)CCN(Cc2cc(c(cc2)OC)OCCNC(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccc(cc1OCCNC(=O)c1ccc(cc1)C)CN1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C29H35N3O3/c1-22-8-11-25(12-9-22)29(33)30-14-19-35-28-20-24(10-13-27(28)34-3)21-31-15-17-32(18-16-31)26-7-5-4-6-23(26)2/h4-13,20H,14-19,21H2,1-3H3,(H,30,33)
• InChIKey: JYCVEDCTVWBCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-4-methylbenzamide
• IUPAC传统名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-4-methylbenzamide
• 别名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)-1-piperazinyl]methyl}phenoxy)ethyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.21188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3487499
• LogD (pH = 7.4): 4.941091
• Log P: 5.24042
• 摩尔折射率: 142.2222 cm^3
• 极化性: 53.907642 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.28
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8