N-butyl-3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carboxamide

• ChemBase编号: 671839
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: N1(C(=O)NCCCC)CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O2/c1-2-3-9-23-18(27)25-10-5-6-14(13-25)12-24-17(26)15-7-4-8-16(11-15)19(20,21)22/h4,7-8,11,14H,2-3,5-6,9-10,12-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: KYOIBTSALKLGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carboxamide
• 别名: N-butyl-3-({[3-(trifluoromethyl)benzoyl]amino}methyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.485426
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8952973
• LogD (pH = 7.4): 2.895298
• Log P: 2.8952982
• 摩尔折射率: 97.8953 cm^3
• 极化性: 36.144466 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.52
• LOG S: -6.4
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4