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

• ChemBase编号: 844192
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: N1(c2c(C)cccc2)CCN(Cc2cc(c(cc2)OC)OCCNC(=O)c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1OCCNC(=O)c1cccc(c1)Cl)CN1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H32ClN3O3/c1-21-6-3-4-9-25(21)32-15-13-31(14-16-32)20-22-10-11-26(34-2)27(18-22)35-17-12-30-28(33)23-7-5-8-24(29)19-23/h3-11,18-19H,12-17,20H2,1-2H3,(H,30,33)
• InChIKey: KKANPOSZOOWZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]benzamide
• IUPAC传统名: 3-chloro-N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]benzamide
• 别名: 3-chloro-N-[2-(2-methoxy-5-{[4-(2-methylphenyl)-1-piperazinyl]methyl}phenoxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.542576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4393733
• LogD (pH = 7.4): 5.0317144
• Log P: 5.3310432
• 摩尔折射率: 141.9858 cm^3
• 极化性: 53.997753 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: 5.18
• LOG S: -6.46
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8