3-fluoro-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 784695
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22FN3O/c23-20-12-16(14-24)11-19(13-20)22(27)25-9-6-21(7-10-25)26-8-5-17-3-1-2-4-18(17)15-26/h1-4,11-13,21H,5-10,15H2
• InChIKey: SVOIDUWIMSNCCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07856453
• LogD (pH = 7.4): 1.5641557
• Log P: 3.0612042
• 摩尔折射率: 104.2411 cm^3
• 极化性: 38.955956 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.17
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2