N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 461345
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)c2ccc(N3CCN(CC3)C)cc2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H34N4O/c1-28-13-15-29(16-14-28)24-10-8-20(9-11-24)26(31)27-23-7-4-12-30(19-23)25-17-21-5-2-3-6-22(21)18-25/h2-3,5-6,8-11,23,25H,4,7,12-19H2,1H3,(H,27,31)
• InChIKey: GBFZFUHGTVCVGS-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]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4-(4-methyl-1-piperazinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.770466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6384176
• LogD (pH = 7.4): 1.8007299
• Log P: 3.5997245
• 摩尔折射率: 128.0895 cm^3
• 极化性: 48.561134 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.73
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4