2-(2-chloro-4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 823728
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: N1(C(CN(Cc2cc(c(OCC(=O)N)cc2)Cl)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C18H28ClN3O2/c1-4-15-11-21(7-8-22(15)13(2)3)10-14-5-6-17(16(19)9-14)24-12-18(20)23/h5-6,9,13,15H,4,7-8,10-12H2,1-3H3,(H2,20,23)
• InChIKey: CHZCNZOWLKVPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-{2-chloro-4-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{2-chloro-4-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.392445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70730335
• LogD (pH = 7.4): 0.7677476
• Log P: 2.5916567
• 摩尔折射率: 97.9358 cm^3
• 极化性: 38.517643 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.41
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7