1-(4-{3-[(cyclooctylamino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 544406
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC2CCCCCCC2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c1-17(25)23-12-14-24(15-13-23)20-18(8-7-11-21-20)16-22-19-9-5-3-2-4-6-10-19/h7-8,11,19,22H,2-6,9-10,12-16H2,1H3
• InChIKey: UKVWWMYCEKZXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[(cyclooctylamino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[(cyclooctylamino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}cyclooctanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4365808
• LogD (pH = 7.4): 0.691958
• Log P: 2.7788453
• 摩尔折射率: 102.4287 cm^3
• 极化性: 39.467587 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: 1.7
• LOG S: -2.63
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4