1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 739659
• 分子式: C19H27ClFN3O
• 平均质量: 367.8885832
• 单一同位素质量: 367.1826684
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CCN(c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H27ClFN3O/c1-2-22-7-5-15(6-8-22)13-19(25)24-11-9-23(10-12-24)16-3-4-18(21)17(20)14-16/h3-4,14-15H,2,5-13H2,1H3
• InChIKey: WBVVRYYLYISCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
• 别名: 1-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-4-piperidinyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29034343
• LogD (pH = 7.4): 1.279933
• Log P: 2.9340854
• 摩尔折射率: 100.8791 cm^3
• 极化性: 38.257683 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: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.85
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4