4-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 769818
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CN(Cc2cc(c(OC(C)C)cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC(C)C)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-16(2)26-19-10-9-17(13-20(19)25-3)14-22-11-12-23(21(24)15-22)18-7-5-4-6-8-18/h4-10,13,16H,11-12,14-15H2,1-3H3
• InChIKey: XZBAPFNEQYHIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(4-isopropoxy-3-methoxyphenyl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-(4-isopropoxy-3-methoxybenzyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53286
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6642678
• LogD (pH = 7.4): 2.9717662
• Log P: 2.9775093
• 摩尔折射率: 102.2033 cm^3
• 极化性: 39.841076 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.24
• LOG S: -4.55
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6