4-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 513090
• 分子式: C15H18ClF2N3O
• 平均质量: 329.7727264
• 单一同位素质量: 329.11064633
• SMILES: c1(c(c(ccc1F)F)Cl)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1c(F)ccc(c1Cl)F)NC1CC1
• InChI: InChI=1S/C15H18ClF2N3O/c16-14-10(11(17)3-4-12(14)18)7-21-6-5-19-13(8-21)15(22)20-9-1-2-9/h3-4,9,13,19H,1-2,5-8H2,(H,20,22)
• InChIKey: JOMSJXCUDBAVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-(2-chloro-3,6-difluorobenzyl)-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37702864
• LogD (pH = 7.4): 1.3258184
• Log P: 1.8404003
• 摩尔折射率: 80.3537 cm^3
• 极化性: 31.050938 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 1.16
• LOG S: -2.6
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4