1-(1-oxo-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 694028
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-16(26-10-3-5-19(26)27)21(28)24-11-6-18(7-12-24)20-23-9-13-25(20)15-17-4-2-8-22-14-17/h2,4,8-9,13-14,16,18H,3,5-7,10-12,15H2,1H3
• InChIKey: PWFJFLHJXYGZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-oxo-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-oxo-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-2-yl)pyrrolidin-2-one
• 别名: 1-(1-methyl-2-oxo-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49276635
• LogD (pH = 7.4): 0.30516446
• Log P: 0.33599746
• 摩尔折射率: 105.8928 cm^3
• 极化性: 40.668354 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: 0.03
• LOG S: -2.02
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5