1-{1-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 764935
• 分子式: C19H27ClFN3O
• 平均质量: 367.8885832
• 单一同位素质量: 367.1826684
• SMILES: C(=O)(c1cc(cc(c1)F)Cl)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1cc(F)cc(c1)Cl)C
• InChI: InChI=1S/C19H27ClFN3O/c1-14(23-9-7-22(2)8-10-23)15-3-5-24(6-4-15)19(25)16-11-17(20)13-18(21)12-16/h11-15H,3-10H2,1-2H3
• InChIKey: ASHUBAVRWZWWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-{1-[1-(3-chloro-5-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): -0.56554353
• LogD (pH = 7.4): 0.8488777
• Log P: 2.7690864
• 摩尔折射率: 100.689 cm^3
• 极化性: 38.3998 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: 1.33
• LOG S: -3.02
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3