N-methyl-2-[4-({2-[(2-methylphenyl)methoxy]phenyl}methyl)piperazin-1-yl]acetamide

• ChemBase编号: 505294
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(Cc2c(OCc3c(C)cccc3)cccc2)CCN(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCN(CC1)Cc1ccccc1OCc1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-18-7-3-4-9-20(18)17-27-21-10-6-5-8-19(21)15-24-11-13-25(14-12-24)16-22(26)23-2/h3-10H,11-17H2,1-2H3,(H,23,26)
• InChIKey: IVSBTNUMTNUTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-({2-[(2-methylphenyl)methoxy]phenyl}methyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-methyl-2-[4-({2-[(2-methylphenyl)methoxy]phenyl}methyl)piperazin-1-yl]acetamide
• 别名: N-methyl-2-(4-{2-[(2-methylbenzyl)oxy]benzyl}piperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.443786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0699664
• LogD (pH = 7.4): 2.5380504
• Log P: 2.7367022
• 摩尔折射率: 109.5713 cm^3
• 极化性: 42.476013 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.16
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7