N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 835513
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCc2nccnc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCc1cnccn1
• InChI: InChI=1S/C22H28N4O/c1-25(22(27)9-8-19-15-23-10-11-24-19)20-7-4-12-26(16-20)21-13-17-5-2-3-6-18(17)14-21/h2-3,5-6,10-11,15,20-21H,4,7-9,12-14,16H2,1H3
• InChIKey: JJPDSAFWANTYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(pyrazin-2-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4407288
• LogD (pH = 7.4): 0.17755595
• Log P: 1.7315423
• 摩尔折射率: 106.4223 cm^3
• 极化性: 41.35172 Å^3
• 极化表面积: 49.33 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: 1.9
• LOG S: -2.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5