{3-[(2,4-difluorophenyl)methyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methanol

• ChemBase编号: 563622
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: n1n(ccc1)CCCN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CCCn1cccn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H25F2N3O/c20-17-5-4-16(18(21)12-17)13-19(15-25)6-1-8-23(14-19)9-3-11-24-10-2-7-22-24/h2,4-5,7,10,12,25H,1,3,6,8-9,11,13-15H2
• InChIKey: AXIAILJWCXPXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30803585
• LogD (pH = 7.4): 1.4200611
• Log P: 2.6560552
• 摩尔折射率: 105.7611 cm^3
• 极化性: 35.753315 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.46
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7