2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 518017
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(c(C(=O)N)cccn1)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c20-17-8-2-1-6-15(17)10-9-14-5-4-12-23(13-14)19-16(18(21)24)7-3-11-22-19/h1-3,6-8,11,14H,4-5,9-10,12-13H2,(H2,21,24)
• InChIKey: OHJAOGMGSFSERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.747878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.540544
• LogD (pH = 7.4): 3.687432
• Log P: 3.6896973
• 摩尔折射率: 93.8486 cm^3
• 极化性: 34.743633 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.61
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5