N3-[1-(3,5-difluorophenyl)cyclopropyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 693942
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: C1(NC(=O)C2CN(C(=O)N(C)C)CCC2)(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NC1(CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H23F2N3O2/c1-22(2)17(25)23-7-3-4-12(11-23)16(24)21-18(5-6-18)13-8-14(19)10-15(20)9-13/h8-10,12H,3-7,11H2,1-2H3,(H,21,24)
• InChIKey: YZPPWOBNJJLWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(3,5-difluorophenyl)cyclopropyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[1-(3,5-difluorophenyl)cyclopropyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[1-(3,5-difluorophenyl)cyclopropyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.523619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5758319
• LogD (pH = 7.4): 1.5758293
• Log P: 1.5758322
• 摩尔折射率: 89.8224 cm^3
• 极化性: 33.954082 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.41
• LOG S: -3.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3