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

• ChemBase编号: 477496
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: N1(c2nccc(C#N)c2)CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C#N)Cc1cccc(c1)F
• InChI: InChI=1S/C19H20FN3O/c20-17-3-1-2-15(10-17)12-19(14-24)5-8-23(9-6-19)18-11-16(13-21)4-7-22-18/h1-4,7,10-11,24H,5-6,8-9,12,14H2
• InChIKey: KCNZWQXOARBIMV-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-carbonitrile
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-[4-(3-fluorobenzyl)-4-(hydroxymethyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1917133
• LogD (pH = 7.4): 3.1919043
• Log P: 3.1919067
• 摩尔折射率: 92.2176 cm^3
• 极化性: 34.357998 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.07
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4