2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperidin-1-yl}pyridine

• ChemBase编号: 404184
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C22H24FN3O/c23-20-8-6-17(7-9-20)18-10-14-25(15-11-18)22(27)19-4-3-13-26(16-19)21-5-1-2-12-24-21/h1-2,5-10,12,19H,3-4,11,13-16H2
• InChIKey: ZMKQVNPHDLFRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl}pyridine
• 别名: 2-(3-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}piperidin-1-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7507336
• LogD (pH = 7.4): 3.5867715
• Log P: 3.6304548
• 摩尔折射率: 106.1847 cm^3
• 极化性: 39.651855 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3