N3-[(2-chloro-4-fluorophenyl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 414678
• 分子式: C14H17ClFN3O2
• 平均质量: 313.7550832
• 单一同位素质量: 313.0993327
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(cc(cc2)F)Cl)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H17ClFN3O2/c15-12-6-11(16)4-3-9(12)7-18-13(20)10-2-1-5-19(8-10)14(17)21/h3-4,6,10H,1-2,5,7-8H2,(H2,17,21)(H,18,20)
• InChIKey: YUBYAZCXZBLLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(2-chloro-4-fluorophenyl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(2-chloro-4-fluorophenyl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-(2-chloro-4-fluorobenzyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.881909
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2004894
• LogD (pH = 7.4): 1.2004895
• Log P: 1.2004895
• 摩尔折射率: 77.5166 cm^3
• 极化性: 29.54858 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3