N-butyl-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 836414
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)NCCCC)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-2-3-9-22-17(25)23-10-5-7-14(12-23)16(24)13-6-4-8-15(11-13)18(19,20)21/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3,(H,22,25)
• InChIKey: RYVKJUNMAQLJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• 别名: N-butyl-3-[3-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.677905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4921987
• LogD (pH = 7.4): 3.4921987
• Log P: 3.492199
• 摩尔折射率: 89.725 cm^3
• 极化性: 33.34333 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3