N-[4-chloro-3-(propylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 405294
• 分子式: C16H20ClF2N3O2
• 平均质量: 359.7987064
• 单一同位素质量: 359.12121102
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(C(=O)NCCC)c(cc1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H20ClF2N3O2/c1-2-7-20-14(23)12-10-11(3-4-13(12)17)21-15(24)22-8-5-16(18,19)6-9-22/h3-4,10H,2,5-9H2,1H3,(H,20,23)(H,21,24)
• InChIKey: KHDLRVISPSBMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-(propylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-[4-chloro-3-(propylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide
• 别名: N-{4-chloro-3-[(propylamino)carbonyl]phenyl}-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890463
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.952178
• LogD (pH = 7.4): 2.9521768
• Log P: 2.9521782
• 摩尔折射率: 89.0462 cm^3
• 极化性: 32.831215 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4