4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 562809
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(C(=O)N2CCC(c3ncc[nH]3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H23N5O2/c25-17-11-15(12-24(17)13-16-3-1-2-6-20-16)19(26)23-9-4-14(5-10-23)18-21-7-8-22-18/h1-3,6-8,14-15H,4-5,9-13H2,(H,21,22)
• InChIKey: IWGMAVDVALVNDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2602445
• LogD (pH = 7.4): -0.5197767
• Log P: -0.4743023
• 摩尔折射率: 95.9813 cm^3
• 极化性: 37.071564 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -0.98
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4