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

• ChemBase编号: 683771
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3n(ccn3)CC)CC2)C1)C1CCCC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-2-22-12-9-21-19(22)15-7-10-23(11-8-15)20(26)16-13-18(25)24(14-16)17-5-3-4-6-17/h9,12,15-17H,2-8,10-11,13-14H2,1H3
• InChIKey: JXOPFRSDRSSXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19010429
• LogD (pH = 7.4): 0.8418101
• Log P: 0.87261105
• 摩尔折射率: 100.1063 cm^3
• 极化性: 38.610775 Å^3
• 极化表面积: 58.44 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: 1.12
• LOG S: -2.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4