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

• ChemBase编号: 846609
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncccc1C(=O)N)Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c20-15-4-1-3-14(11-15)12-19(13-24)6-9-23(10-7-19)18-16(17(21)25)5-2-8-22-18/h1-5,8,11,24H,6-7,9-10,12-13H2,(H2,21,25)
• InChIKey: PLDIOSHNFMBWFH-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-3-carboxamide
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-[4-(3-fluorobenzyl)-4-(hydroxymethyl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.729255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.036626
• LogD (pH = 7.4): 2.1841736
• Log P: 2.1864507
• 摩尔折射率: 95.5744 cm^3
• 极化性: 35.38503 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: 1.89
• LOG S: -3.32
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5