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

• ChemBase编号: 702769
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCC2CCCC2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCC1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-15(23)21-9-11-22(12-10-21)18-17(7-4-8-20-18)14-19-13-16-5-2-3-6-16/h4,7-8,16,19H,2-3,5-6,9-14H2,1H3
• InChIKey: NNNOFIRKPHJXSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4439176
• LogD (pH = 7.4): -0.2554395
• Log P: 1.7601521
• 摩尔折射率: 93.3565 cm^3
• 极化性: 35.78221 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.47
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5