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

• ChemBase编号: 388633
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(C(N1CCOCC1)(C)C)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H28ClN3O2/c1-19(2,23-11-13-25-14-12-23)18(24)22-9-7-21(8-10-22)15-16-3-5-17(20)6-4-16/h3-6H,7-15H2,1-2H3
• InChIKey: VVIZWXZNHJCJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: 4-{2-[4-(4-chlorobenzyl)-1-piperazinyl]-1,1-dimethyl-2-oxoethyl}morpholine

理论计算性质

Provided by Chembridge

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.9

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9196968
• LogD (pH = 7.4): 2.2169511
• Log P: 2.2672293
• 摩尔折射率: 101.4375 cm^3
• 极化性: 39.626728 Å^3
• 极化表面积: 36.02 Å^2