3-(1H-imidazol-4-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-2-one

• ChemBase编号: 497669
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C18H23N5O3/c24-17-15(9-13-10-19-12-21-13)23(8-5-20-17)18(25)16-4-3-14(26-16)11-22-6-1-2-7-22/h3-4,10,12,15H,1-2,5-9,11H2,(H,19,21)(H,20,24)
• InChIKey: NECMZFMGQZCRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(1H-imidazol-4-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• 别名: 3-(1H-imidazol-4-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.839533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6920319
• LogD (pH = 7.4): -1.2104107
• Log P: -0.5416839
• 摩尔折射率: 95.6063 cm^3
• 极化性: 36.190887 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.47
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5