1-(3-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase编号: 366976
• 分子式: C24H23F3N2O3
• 平均质量: 444.4462296
• 单一同位素质量: 444.16607727
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O3/c25-24(26,27)19-8-1-5-16(13-19)22(31)18-7-3-11-28(15-18)23(32)17-6-2-9-20(14-17)29-12-4-10-21(29)30/h1-2,5-6,8-9,13-14,18H,3-4,7,10-12,15H2
• InChIKey: SAZGVPYEPCCDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• 别名: 1-[3-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 16.254456
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4611232
• LogD (pH = 7.4): 3.4611232
• Log P: 3.4611232
• 摩尔折射率: 113.8227 cm^3
• 极化性: 42.03406 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.85
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4