(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 721375
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C24H28FN3O2/c1-30-22-6-2-5-19(13-22)15-24(18-29)9-3-11-27(17-24)16-20-14-21(25)7-8-23(20)28-12-4-10-26-28/h2,4-8,10,12-14,29H,3,9,11,15-18H2,1H3
• InChIKey: PZOHQFFSBCHYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol
• 别名: [1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0137901
• LogD (pH = 7.4): 2.767625
• Log P: 3.8764331
• 摩尔折射率: 117.1244 cm^3
• 极化性: 45.23475 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.63
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6