1-[4-(1-cyclopropanecarbonylpiperidin-4-yl)piperazin-1-yl]isoquinoline

• ChemBase编号: 626537
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(N2CCN(C3CCN(C(=O)C4CC4)CC3)CC2)c2c(ccn1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)N1CCN(CC1)c1nccc2c1cccc2)C1CC1
• InChI: InChI=1S/C22H28N4O/c27-22(18-5-6-18)26-11-8-19(9-12-26)24-13-15-25(16-14-24)21-20-4-2-1-3-17(20)7-10-23-21/h1-4,7,10,18-19H,5-6,8-9,11-16H2
• InChIKey: DCYKLBSQFWYDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-cyclopropanecarbonylpiperidin-4-yl)piperazin-1-yl]isoquinoline
• IUPAC传统名: 1-[4-(1-cyclopropanecarbonylpiperidin-4-yl)piperazin-1-yl]isoquinoline
• 别名: 1-{4-[1-(cyclopropylcarbonyl)piperidin-4-yl]piperazin-1-yl}isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5540861
• LogD (pH = 7.4): 1.5244426
• Log P: 2.328168
• 摩尔折射率: 108.265 cm^3
• 极化性: 42.58498 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.43
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3