1-tert-butyl-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 534867
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CC(C(=O)N2CCC(Oc3c(C)cccc3)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H30N2O3/c1-15-7-5-6-8-18(15)26-17-9-11-22(12-10-17)20(25)16-13-19(24)23(14-16)21(2,3)4/h5-8,16-17H,9-14H2,1-4H3
• InChIKey: PDIACUHYFHIBBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8827202
• LogD (pH = 7.4): 1.8827205
• Log P: 1.8827205
• 摩尔折射率: 101.6871 cm^3
• 极化性: 39.512936 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: 2.83
• LOG S: -4.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4