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

• ChemBase编号: 759413
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)C)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H25N5O2/c1-23-11-8-22-19(23)15-5-9-24(10-6-15)20(27)16-12-18(26)25(13-16)14-17-4-2-3-7-21-17/h2-4,7-8,11,15-16H,5-6,9-10,12-14H2,1H3
• InChIKey: CWKCSNQAJJNLIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9642029
• LogD (pH = 7.4): -0.28348723
• Log P: -0.2506262
• 摩尔折射率: 100.878 cm^3
• 极化性: 38.828938 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.7
• LOG S: -1.29
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4