1-(pyrrolidin-1-yl)-3-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 764627
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O2/c21-20(22,23)17-7-3-6-16(13-17)19(27)25-12-4-5-15(14-25)8-9-18(26)24-10-1-2-11-24/h3,6-7,13,15H,1-2,4-5,8-12,14H2
• InChIKey: REUPZRWTCYUZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-3-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-3-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-one
• 别名: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-[3-(trifluoromethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9795277
• LogD (pH = 7.4): 2.9795282
• Log P: 2.9795282
• 摩尔折射率: 97.5411 cm^3
• 极化性: 36.09516 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4