2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)acetamide

• ChemBase编号: 382531
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(nc(c1)CCNC(=O)CC1N(C3CCCC3)CCNC1=O)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H27N5O2/c26-19(21-9-8-15-14-24-11-4-3-7-18(24)23-15)13-17-20(27)22-10-12-25(17)16-5-1-2-6-16/h3-4,7,11,14,16-17H,1-2,5-6,8-10,12-13H2,(H,21,26)(H,22,27)
• InChIKey: BUVUYZAQMPTYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.33
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.3235164
• LogD (pH = 7.4): 0.033860985
• Log P: 0.4410103
• 摩尔折射率: 103.1522 cm^3
• 极化性: 39.719013 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.141739
• 质子受体: 4