1-cyclopentyl-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 679446
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3n(ccn3)C)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H28N4O2/c1-21-11-8-20-18(21)14-6-9-22(10-7-14)19(25)15-12-17(24)23(13-15)16-4-2-3-5-16/h8,11,14-16H,2-7,9-10,12-13H2,1H3
• InChIKey: JKWLHUJBFNKOIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18008743
• LogD (pH = 7.4): 0.48316962
• Log P: 0.5158031
• 摩尔折射率: 95.3577 cm^3
• 极化性: 36.773815 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3