5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 642198
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O/c22-13-19-6-5-17(14-23-19)21(26)24-11-8-20(9-12-24)25-10-7-16-3-1-2-4-18(16)15-25/h1-6,14,20H,7-12,15H2
• InChIKey: KYKXCKBBHBHZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0474069
• LogD (pH = 7.4): 0.5992262
• Log P: 2.0866802
• 摩尔折射率: 101.4958 cm^3
• 极化性: 38.41528 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: 1.61
• LOG S: -3.37
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2