N3-[(2,6-difluoro-3-methoxyphenyl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 842922
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: C(=O)(N1CC(C(=O)NCc2c(c(ccc2F)OC)F)CCC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)C1CCCN(C1)C(=O)N(C)C)F
• InChI: InChI=1S/C17H23F2N3O3/c1-21(2)17(24)22-8-4-5-11(10-22)16(23)20-9-12-13(18)6-7-14(25-3)15(12)19/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,23)
• InChIKey: GPVVCHMJISJQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(2,6-difluoro-3-methoxyphenyl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(2,6-difluoro-3-methoxyphenyl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-(2,6-difluoro-3-methoxybenzyl)-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.033452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0288275
• LogD (pH = 7.4): 1.0288275
• Log P: 1.0288277
• 摩尔折射率: 89.1848 cm^3
• 极化性: 33.571407 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4