1-{3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 436003
• 分子式: C24H25ClN2O3
• 平均质量: 424.9199
• 单一同位素质量: 424.15537035
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C24H25ClN2O3/c1-16-13-19(25)9-10-21(16)23(29)18-6-3-11-26(15-18)24(30)17-5-2-7-20(14-17)27-12-4-8-22(27)28/h2,5,7,9-10,13-14,18H,3-4,6,8,11-12,15H2,1H3
• InChIKey: JYUOKRZCDSAIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 16.452343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7007408
• LogD (pH = 7.4): 3.7007408
• Log P: 3.7007408
• 摩尔折射率: 117.695 cm^3
• 极化性: 44.604668 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.44
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4