1-(3-chlorophenyl)-5-methyl-4-[4-(morpholin-4-yl)butanoyl]piperazin-2-one

• ChemBase编号: 742056
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCN1CCOCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C19H26ClN3O3/c1-15-13-23(17-5-2-4-16(20)12-17)19(25)14-22(15)18(24)6-3-7-21-8-10-26-11-9-21/h2,4-5,12,15H,3,6-11,13-14H2,1H3
• InChIKey: OXIFKJMSJNYEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-[4-(morpholin-4-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-[4-(morpholin-4-yl)butanoyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-[4-(4-morpholinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.2880335
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4570574
• LogD (pH = 7.4): 1.0302379
• Log P: 1.2411819
• 摩尔折射率: 100.9496 cm^3
• 极化性: 39.332684 Å^3
• 极化表面积: 53.09 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: 1.65
• LOG S: -3.38
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5