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

• ChemBase编号: 566269
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c1(N2CCC(Cc3cc(F)ccc3)(CC2)CO)c(C#N)cccn1
• Canonical SMILES: OCC1(CCN(CC1)c1ncccc1C#N)Cc1cccc(c1)F
• InChI: InChI=1S/C19H20FN3O/c20-17-5-1-3-15(11-17)12-19(14-24)6-9-23(10-7-19)18-16(13-21)4-2-8-22-18/h1-5,8,11,24H,6-7,9-10,12,14H2
• InChIKey: NBPZQEDLKWEYBB-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-carbonitrile
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[4-(3-fluorobenzyl)-4-(hydroxymethyl)piperidin-1-yl]nicotinonitrile

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): 3.190977
• LogD (pH = 7.4): 3.191895
• Log P: 3.1919067
• 摩尔折射率: 92.2176 cm^3
• 极化性: 34.35997 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: 2.89
• LOG S: -4.31
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4