5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 588254
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O/c22-14-19-7-5-18(15-23-19)21(26)25-11-9-24(10-12-25)20-8-6-16-3-1-2-4-17(16)13-20/h1-5,7,15,20H,6,8-13H2
• InChIKey: SIMUYVDMWYCAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68678445
• LogD (pH = 7.4): 2.3331203
• Log P: 2.6999905
• 摩尔折射率: 101.121 cm^3
• 极化性: 38.340885 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.49
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2