1-{1-[(3,5-dichloro-4-methylphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 817756
• 分子式: C17H22Cl2N2O
• 平均质量: 341.27538
• 单一同位素质量: 340.11091869
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(c(c(c2)Cl)C)Cl)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C17H22Cl2N2O/c1-12-15(18)9-13(10-16(12)19)11-20-7-4-14(5-8-20)21-6-2-3-17(21)22/h9-10,14H,2-8,11H2,1H3
• InChIKey: PNQMELJHOTZQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-dichloro-4-methylphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(3,5-dichloro-4-methylphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-[1-(3,5-dichloro-4-methylbenzyl)piperidin-4-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5258642
• LogD (pH = 7.4): 2.9454124
• Log P: 3.1168568
• 摩尔折射率: 91.8691 cm^3
• 极化性: 35.52741 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3