2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 364128
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(nccc2)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H26N4O2/c30-24(28-16-17-7-8-22-20(12-17)6-3-9-26-22)15-23-25(31)27-10-11-29(23)21-13-18-4-1-2-5-19(18)14-21/h1-9,12,21,23H,10-11,13-16H2,(H,27,31)(H,28,30)
• InChIKey: KSRCIUHGYZMCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(quinolin-6-ylmethyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(6-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.274483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52480364
• LogD (pH = 7.4): 2.0419161
• Log P: 2.2519648
• 摩尔折射率: 118.9521 cm^3
• 极化性: 47.29355 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.87
• LOG S: -3.34
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5