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

• ChemBase编号: 430854
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C(=O)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O2/c20-16-4-2-14(3-5-16)11-19(13-24)7-1-9-23(12-19)17-10-15(18(21)25)6-8-22-17/h2-6,8,10,24H,1,7,9,11-13H2,(H2,21,25)
• InChIKey: XUVAAGUZIWMXMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.829313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2758179
• LogD (pH = 7.4): 2.341449
• Log P: 2.3423584
• 摩尔折射率: 95.4204 cm^3
• 极化性: 35.383076 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: 1.97
• LOG S: -3.39
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5