1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(morpholin-4-yl)butan-1-one

• ChemBase编号: 791444
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(N1CCN(Cc2ccc(Cl)cc2)CC1)CC(N1CCOCC1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)CC(N1CCOCC1)C
• InChI: InChI=1S/C19H28ClN3O2/c1-16(22-10-12-25-13-11-22)14-19(24)23-8-6-21(7-9-23)15-17-2-4-18(20)5-3-17/h2-5,16H,6-15H2,1H3
• InChIKey: IRNKDMCZLPMFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(morpholin-4-yl)butan-1-one
• 别名: 4-{3-[4-(4-chlorobenzyl)-1-piperazinyl]-1-methyl-3-oxopropyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6925823
• LogD (pH = 7.4): 1.5952554
• Log P: 1.919287
• 摩尔折射率: 101.3485 cm^3
• 极化性: 39.626728 Å^3
• 极化表面积: 36.02 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: 1.86
• LOG S: -3.46
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5