(1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 383534
• 分子式: C23H25ClFN3O
• 平均质量: 413.9155032
• 单一同位素质量: 413.16701834
• SMILES: n1(ncc(c1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1cccc(c1)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25ClFN3O/c24-20-3-1-4-22(11-20)28-15-19(13-26-28)14-27-10-2-9-23(16-27,17-29)12-18-5-7-21(25)8-6-18/h1,3-8,11,13,15,29H,2,9-10,12,14,16-17H2
• InChIKey: PIVIQIROFKKRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol
• 别名: [1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.955543
• LogD (pH = 7.4): 3.7289472
• Log P: 4.638149
• 摩尔折射率: 115.466 cm^3
• 极化性: 44.582027 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.21
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6