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

• ChemBase编号: 358273
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)13-23-14-17(12-20(23)24)21(25)22-10-8-19(9-11-22)26-18-6-4-16(3)5-7-18/h4-7,15,17,19H,8-14H2,1-3H3
• InChIKey: QOBFQWSNLFYDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 1-isobutyl-4-{[4-(4-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): 2.0730636
• LogD (pH = 7.4): 2.073064
• Log P: 2.073064
• 摩尔折射率: 101.6257 cm^3
• 极化性: 39.511444 Å^3
• 极化表面积: 49.85 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: 3.01
• LOG S: -4.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5