3-[(3-fluorophenyl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 476277
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(N1CC(Nc2cc(F)ccc2)CCC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-25-18-10-3-2-9-17(18)22-19(24)23-11-5-8-16(13-23)21-15-7-4-6-14(20)12-15/h2-4,6-7,9-10,12,16,21H,5,8,11,13H2,1H3,(H,22,24)
• InChIKey: LQVIUVJDUBKXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-[(3-fluorophenyl)amino]-N-(2-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.878767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0414867
• LogD (pH = 7.4): 3.049737
• Log P: 3.049857
• 摩尔折射率: 97.5647 cm^3
• 极化性: 35.90315 Å^3
• 极化表面积: 53.6 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: 3.59
• LOG S: -5.02
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3