1-(4-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 372182
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: c1(c(cc(c(c1)OC)OC(C)C)Cl)CN1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)C(=O)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-12(2)23-17-10-15(18)14(9-16(17)22-4)11-19-5-7-20(8-6-19)13(3)21/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: GHZFACRLOXCSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-chloro-4-isopropoxy-5-methoxyphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-acetyl-4-(2-chloro-4-isopropoxy-5-methoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7081448
• LogD (pH = 7.4): 2.0442226
• Log P: 2.0507417
• 摩尔折射率: 91.8206 cm^3
• 极化性: 35.825497 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.98
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5