1-[4-(3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 554237
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC2Cc3c(C2)cccc3)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-16(26)24-9-11-25(12-10-24)21-19(7-4-8-22-21)15-23-20-13-17-5-2-3-6-18(17)14-20/h2-8,20,23H,9-15H2,1H3
• InChIKey: NSAQRQNLCWVSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-{3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-2-indanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93849283
• LogD (pH = 7.4): 0.4479362
• Log P: 2.2032275
• 摩尔折射率: 104.5599 cm^3
• 极化性: 39.69998 Å^3
• 极化表面积: 48.47 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: 0.53
• LOG S: -3.07
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4