4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]pyridazine

• ChemBase编号: 636756
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: C(=O)(N1CCN(CC2CCCC2)CC1)c1cnncc1
• Canonical SMILES: O=C(c1ccnnc1)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C15H22N4O/c20-15(14-5-6-16-17-11-14)19-9-7-18(8-10-19)12-13-3-1-2-4-13/h5-6,11,13H,1-4,7-10,12H2
• InChIKey: GVGLYRRLSUTGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]pyridazine
• IUPAC传统名: 4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]pyridazine
• 别名: 4-{[4-(cyclopentylmethyl)-1-piperazinyl]carbonyl}pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6846174
• LogD (pH = 7.4): 0.045767773
• Log P: 0.59063005
• 摩尔折射率: 79.8303 cm^3
• 极化性: 29.866179 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -0.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3