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

• ChemBase编号: 509913
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC2CCCC2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC1CCCC1
• InChI: InChI=1S/C17H26N4O/c1-14(22)20-9-11-21(12-10-20)17-15(5-4-8-18-17)13-19-16-6-2-3-7-16/h4-5,8,16,19H,2-3,6-7,9-13H2,1H3
• InChIKey: RYLZHWPAIKXMMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.736404
• LogD (pH = 7.4): -0.47043598
• Log P: 1.4451394
• 摩尔折射率: 88.6257 cm^3
• 极化性: 33.940163 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: 0.02
• LOG S: -1.95
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4