2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 785085
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(N2CCC(Cc3cc(F)ccc3)(CC2)CO)cc(C(=O)N)ccn1
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C(=O)N)Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c20-16-3-1-2-14(10-16)12-19(13-24)5-8-23(9-6-19)17-11-15(18(21)25)4-7-22-17/h1-4,7,10-11,24H,5-6,8-9,12-13H2,(H2,21,25)
• InChIKey: UHVDACRRJRNLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-4-carboxamide
• 别名: 2-[4-(3-fluorobenzyl)-4-(hydroxymethyl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.831952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1190622
• LogD (pH = 7.4): 2.185529
• Log P: 2.1864507
• 摩尔折射率: 95.5744 cm^3
• 极化性: 35.383537 Å^3
• 极化表面积: 79.45 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5