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

• ChemBase编号: 672890
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(c(N2CC(N(Cc3ccc(F)cc3)CC2)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C20H23FN4O2/c1-27-20-18(12-22)19(6-8-23-20)25-10-9-24(17(14-25)7-11-26)13-15-2-4-16(21)5-3-15/h2-6,8,17,26H,7,9-11,13-14H2,1H3
• InChIKey: NRMAHBXTVZFQEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85375607
• LogD (pH = 7.4): 2.1727245
• Log P: 2.300419
• 摩尔折射率: 102.535 cm^3
• 极化性: 38.496258 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.42
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6