4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 748974
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H25N5O2/c1-23-10-7-22-19(23)16-4-8-24(9-5-16)20(27)17-11-18(26)25(14-17)13-15-3-2-6-21-12-15/h2-3,6-7,10,12,16-17H,4-5,8-9,11,13-14H2,1H3
• InChIKey: HFPATILNEYPJJI-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-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1002628
• LogD (pH = 7.4): -0.36574122
• Log P: -0.3320981
• 摩尔折射率: 101.4002 cm^3
• 极化性: 38.828102 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