2-(4-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 657326
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(cc(c(cc1OC)C)CN1CCN(CC(=O)N)CC1)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H29N3O2/c1-13(2)16-10-15(14(3)9-17(16)23-4)11-20-5-7-21(8-6-20)12-18(19)22/h9-10,13H,5-8,11-12H2,1-4H3,(H2,19,22)
• InChIKey: QSNAVHPVNRJSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: 2-{4-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]piperazin-1-yl}acetamide
• 别名: 2-[4-(5-isopropyl-4-methoxy-2-methylbenzyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.013689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03678445
• LogD (pH = 7.4): 1.6764113
• Log P: 2.0335622
• 摩尔折射率: 94.2528 cm^3
• 极化性: 36.47799 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.95
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6