6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 495842
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1c(C(=O)N)cncc1N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cncc(n1)C(=O)N)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN4O2/c19-14-5-2-1-4-13(14)8-18(12-24)6-3-7-23(11-18)16-10-21-9-15(22-16)17(20)25/h1-2,4-5,9-10,24H,3,6-8,11-12H2,(H2,20,25)
• InChIKey: PPKBDSDNBPTDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• 别名: 6-[3-(2-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.190416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5105354
• LogD (pH = 7.4): 1.5105368
• Log P: 1.5105362
• 摩尔折射率: 92.8915 cm^3
• 极化性: 34.530727 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.68
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5