1-(3-chlorophenyl)-4-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}piperazin-2-one

• ChemBase编号: 378256
• 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(=O)CC2CN(C(C)C)CCO2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C19H26ClN3O3/c1-14(2)21-8-9-26-17(12-21)11-18(24)22-6-7-23(19(25)13-22)16-5-3-4-15(20)10-16/h3-5,10,14,17H,6-9,11-13H2,1-2H3
• InChIKey: SUYFFXXIZKLBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-(4-isopropylmorpholin-2-yl)acetyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(4-isopropyl-2-morpholinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299633
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.588382
• LogD (pH = 7.4): 1.0343728
• Log P: 1.3690957
• 摩尔折射率: 100.6134 cm^3
• 极化性: 39.332695 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4