4-[(3,5-dichloropyridin-4-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 565608
• 分子式: C17H17Cl2FN4O
• 平均质量: 383.2474832
• 单一同位素质量: 382.07634476
• SMILES: c1(CN2CC(C(=O)Nc3ccc(F)cc3)NCC2)c(Cl)cncc1Cl
• Canonical SMILES: O=C(C1NCCN(C1)Cc1c(Cl)cncc1Cl)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H17Cl2FN4O/c18-14-7-21-8-15(19)13(14)9-24-6-5-22-16(10-24)17(25)23-12-3-1-11(20)2-4-12/h1-4,7-8,16,22H,5-6,9-10H2,(H,23,25)
• InChIKey: FPZUWOCCTCSVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dichloropyridin-4-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(3,5-dichloropyridin-4-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 4-[(3,5-dichloro-4-pyridinyl)methyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.519711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6987388
• LogD (pH = 7.4): 2.3079655
• Log P: 2.6360745
• 摩尔折射率: 97.1324 cm^3
• 极化性: 37.1047 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4