1-{4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 621955
• 分子式: C19H25ClFN3O3
• 平均质量: 397.8715032
• 单一同位素质量: 397.15684758
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)F)Cl)CC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H25ClFN3O3/c1-27-13-18(25)23-6-4-14(5-7-23)19(26)24-10-8-22(9-11-24)15-2-3-17(21)16(20)12-15/h2-3,12,14H,4-11,13H2,1H3
• InChIKey: WCIWZPBMZSFBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 1-(3-chloro-4-fluorophenyl)-4-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4414274
• LogD (pH = 7.4): 1.4414486
• Log P: 1.4414488
• 摩尔折射率: 102.28 cm^3
• 极化性: 38.732666 Å^3
• 极化表面积: 53.09 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: 1.92
• LOG S: -3.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4