1-(2-methoxyethyl)-4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 371358
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCC(CC1)c1nccn1CCOC
• InChI: InChI=1S/C19H30N4O4/c1-26-11-9-21-8-5-20-18(21)15-3-6-22(7-4-15)19(25)16-13-17(24)23(14-16)10-12-27-2/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3
• InChIKey: OXWSXLXDLQIHJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6052644
• LogD (pH = 7.4): -0.96234924
• Log P: -0.9328498
• 摩尔折射率: 101.0315 cm^3
• 极化性: 38.932705 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.52
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8