1-[(4-chlorophenyl)methyl]-4-(3,5-difluoropyridine-2-carbonyl)piperazine

• ChemBase编号: 429873
• 分子式: C17H16ClF2N3O
• 平均质量: 351.7782464
• 单一同位素质量: 351.09499627
• SMILES: c1(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)ncc(cc1F)F
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H16ClF2N3O/c18-13-3-1-12(2-4-13)11-22-5-7-23(8-6-22)17(24)16-15(20)9-14(19)10-21-16/h1-4,9-10H,5-8,11H2
• InChIKey: QZRGSGUTFINFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-(3,5-difluoropyridine-2-carbonyl)piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-(3,5-difluoropyridine-2-carbonyl)piperazine
• 别名: 1-(4-chlorobenzyl)-4-[(3,5-difluoro-2-pyridinyl)carbonyl]piperazine

理论计算性质

JChem

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.457778
• LogD (pH = 7.4): 2.8908741
• Log P: 2.9004574
• 摩尔折射率: 88.3012 cm^3
• 极化性: 33.165756 Å^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.02