2-{5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase编号: 774340
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N1CC=C(c3ccc(cc3)F)CC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2/c22-18-4-1-15(2-5-18)16-7-9-24(10-8-16)21(27)17-3-6-20-19(13-17)23-14-25(20)11-12-26/h1-7,13-14,26H,8-12H2
• InChIKey: FRDPJEKCXTUHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• 别名: 2-(5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.329798
• LogD (pH = 7.4): 2.3931346
• Log P: 2.394023
• 摩尔折射率: 102.7273 cm^3
• 极化性: 39.252445 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.28
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4