N3-{[3-(difluoromethoxy)phenyl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 754432
• 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)NCc2cc(OC(F)F)ccc2)CCC1)N(C)C
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)C1CCCN(C1)C(=O)N(C)C)F
• InChI: InChI=1S/C17H23F2N3O3/c1-21(2)17(24)22-8-4-6-13(11-22)15(23)20-10-12-5-3-7-14(9-12)25-16(18)19/h3,5,7,9,13,16H,4,6,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: INGLNYFKHUDSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[3-(difluoromethoxy)phenyl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[3-(difluoromethoxy)phenyl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(difluoromethoxy)benzyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.417914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6701819
• LogD (pH = 7.4): 1.670182
• Log P: 1.6701821
• 摩尔折射率: 88.7609 cm^3
• 极化性: 33.635235 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5