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

• ChemBase编号: 526563
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O/c1-14-5-6-16(12-15(14)2)13-19-10-7-17(8-11-19)20-9-3-4-18(20)21/h5-6,12,17H,3-4,7-11,13H2,1-2H3
• InChIKey: IQOOPFXRDRWNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-[1-(3,4-dimethylbenzyl)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): -0.5494168
• LogD (pH = 7.4): 1.176121
• Log P: 2.4221888
• 摩尔折射率: 87.3007 cm^3
• 极化性: 33.55852 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: 2.55
• LOG S: -3.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3