4-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 704723
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: N1(Cc2c(cc(c(c2)OC)OC(C)C)Cl)C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1N(CCNC1=O)Cc1cc(OC)c(cc1Cl)OC(C)C
• InChI: InChI=1S/C17H25ClN2O4/c1-11(2)24-16-9-13(18)12(8-15(16)23-3)10-20-6-5-19-17(22)14(20)4-7-21/h8-9,11,14,21H,4-7,10H2,1-3H3,(H,19,22)
• InChIKey: YVESHUGSTCXCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-4-isopropoxy-5-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-(2-chloro-4-isopropoxy-5-methoxybenzyl)-3-(2-hydroxyethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.976109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1961504
• LogD (pH = 7.4): 1.2805401
• Log P: 1.2817335
• 摩尔折射率: 93.2368 cm^3
• 极化性: 36.474895 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.6
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7