2-(2-chloro-4-fluorophenyl)-1-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 411473
• 分子式: C19H27ClFN3O
• 平均质量: 367.8885832
• 单一同位素质量: 367.1826684
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H27ClFN3O/c1-22-7-9-23(10-8-22)13-15-3-2-6-24(14-15)19(25)11-16-4-5-17(21)12-18(16)20/h4-5,12,15H,2-3,6-11,13-14H2,1H3
• InChIKey: ADXGYVMTXMBPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}ethanone
• 别名: 1-({1-[(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66408443
• LogD (pH = 7.4): 1.0376574
• Log P: 2.3742335
• 摩尔折射率: 100.2228 cm^3
• 极化性: 38.611176 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4