1-(2-oxo-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 828743
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2C(=O)CCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CN1CCCC1=O
• InChI: InChI=1S/C20H25N5O2/c26-18-2-1-10-24(18)15-19(27)23-11-5-17(6-12-23)20-22-9-13-25(20)14-16-3-7-21-8-4-16/h3-4,7-9,13,17H,1-2,5-6,10-12,14-15H2
• InChIKey: WIXULKMJEIGENZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1624453
• LogD (pH = 7.4): -0.26605403
• Log P: -0.23276676
• 摩尔折射率: 101.3989 cm^3
• 极化性: 38.829346 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.32
• LOG S: -1.62
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5