1-{1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 388453
• 分子式: C17H21F3N2O
• 平均质量: 326.3566496
• 单一同位素质量: 326.16059796
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H21F3N2O/c18-17(19,20)14-6-4-5-13(11-14)16(23)22-10-7-15(12-22)21-8-2-1-3-9-21/h4-6,11,15H,1-3,7-10,12H2
• InChIKey: AKAYQQOTUKTWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}piperidine
• 别名: 1-{1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.041110124
• LogD (pH = 7.4): 1.7805393
• Log P: 2.9662993
• 摩尔折射率: 83.6312 cm^3
• 极化性: 30.849134 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.41
• LOG S: -3.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3