1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]isoquinoline

• ChemBase编号: 366445
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H20N4O/c25-20(19-18-6-2-1-5-17(18)7-9-22-19)24-12-10-23(11-13-24)15-16-4-3-8-21-14-16/h1-9,14H,10-13,15H2
• InChIKey: OJXADUMLBKTDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]isoquinoline
• IUPAC传统名: 1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]isoquinoline
• 别名: 1-{[4-(3-pyridinylmethyl)-1-piperazinyl]carbonyl}isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9249263
• LogD (pH = 7.4): 1.7500767
• Log P: 1.7828132
• 摩尔折射率: 97.3569 cm^3
• 极化性: 38.503975 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: 1.63
• LOG S: -2.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3