1-{4-[4-(2-methylphenoxy)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 392237
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CCC(Oc3c(C)cccc3)CC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C23H26N2O3/c1-17-5-2-3-6-21(17)28-20-12-15-24(16-13-20)23(27)18-8-10-19(11-9-18)25-14-4-7-22(25)26/h2-3,5-6,8-11,20H,4,7,12-16H2,1H3
• InChIKey: BSXDJGUUUDGEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.76565
• LogD (pH = 7.4): 2.7656503
• Log P: 2.7656503
• 摩尔折射率: 108.8294 cm^3
• 极化性: 41.506844 Å^3
• 极化表面积: 49.85 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: 2.57
• LOG S: -4.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4