1-cyclopentyl-4-{[2-(1-methylpiperidin-4-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 619532
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CC(C1)Cn1c(ncc1)C1CCN(CC1)C)C1CCCC1
• Canonical SMILES: CN1CCC(CC1)c1nccn1CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-21-9-6-16(7-10-21)19-20-8-11-22(19)13-15-12-18(24)23(14-15)17-4-2-3-5-17/h8,11,15-17H,2-7,9-10,12-14H2,1H3
• InChIKey: NPZHOWUUUWRNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(1-methylpiperidin-4-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[2-(1-methylpiperidin-4-yl)imidazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[2-(1-methylpiperidin-4-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4149601
• LogD (pH = 7.4): -0.18206601
• Log P: 1.1753391
• 摩尔折射率: 95.6845 cm^3
• 极化性: 37.076218 Å^3
• 极化表面积: 41.37 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: 1.36
• LOG S: -2.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4