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

• ChemBase编号: 622530
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c(N2CC(Cc3c(F)cccc3)(CO)CCC2)ccnc1OC)C#N
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(c1C#N)OC)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN3O2/c1-26-19-16(12-22)18(7-9-23-19)24-10-4-8-20(13-24,14-25)11-15-5-2-3-6-17(15)21/h2-3,5-7,9,25H,4,8,10-11,13-14H2,1H3
• InChIKey: MPFDRZUBFAYSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1881008
• LogD (pH = 7.4): 3.1901171
• Log P: 3.1901429
• 摩尔折射率: 98.5268 cm^3
• 极化性: 36.896538 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.18
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5