1-methyl-4-{[methyl({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 597776
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(OCCN2CCCCC2)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1OCCN1CCCCC1)CC1CC(=O)N(C1)C
• InChI: InChI=1S/C21H33N3O2/c1-22(15-18-14-21(25)23(2)16-18)17-19-8-4-5-9-20(19)26-13-12-24-10-6-3-7-11-24/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3
• InChIKey: UBBWMYGNWBAEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[methyl({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-4-{[methyl({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-methyl-4-({methyl[2-(2-piperidin-1-ylethoxy)benzyl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2677274
• LogD (pH = 7.4): -0.85024893
• Log P: 1.7584767
• 摩尔折射率: 106.4198 cm^3
• 极化性: 41.43299 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.79
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8