2-(3-chloro-4-fluorophenoxy)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 330049
• 分子式: C19H21ClFN3O2
• 平均质量: 377.8403432
• 单一同位素质量: 377.13063283
• SMILES: N1(C(=O)COc2cc(c(cc2)F)Cl)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H21ClFN3O2/c1-14-3-2-6-22-18(14)12-23-7-9-24(10-8-23)19(25)13-26-15-4-5-17(21)16(20)11-15/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: VHZCJPNJORHYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenoxy)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenoxy)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[(3-chloro-4-fluorophenoxy)acetyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.563038
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1365464
• LogD (pH = 7.4): 2.6180768
• Log P: 2.6295276
• 摩尔折射率: 98.2674 cm^3
• 极化性: 37.957363 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5