1-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 516485
• 分子式: C19H27ClFN3O
• 平均质量: 367.8885832
• 单一同位素质量: 367.1826684
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C19H27ClFN3O/c1-14(23-11-9-22(2)10-12-23)15-5-7-24(8-6-15)19(25)16-3-4-18(21)17(20)13-16/h3-4,13-15H,5-12H2,1-2H3
• InChIKey: IFCMWMXGCCRBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-{1-[1-(3-chloro-4-fluorobenzoyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5655436
• LogD (pH = 7.4): 0.8488777
• Log P: 2.7690864
• 摩尔折射率: 100.689 cm^3
• 极化性: 38.421814 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.46
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3