(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase编号: 370238
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC(CC2)(CO)CCOc2ccccc2)cc(cc1)F
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C26H32FN3O2/c1-20-16-21(2)30(28-20)25-9-8-23(27)17-22(25)18-29-13-10-26(19-31,11-14-29)12-15-32-24-6-4-3-5-7-24/h3-9,16-17,31H,10-15,18-19H2,1-2H3
• InChIKey: ZHGWLIIZSRLBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• 别名: [1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.215922
• LogD (pH = 7.4): 2.9854014
• Log P: 3.9727974
• 摩尔折射率: 126.65 cm^3
• 极化性: 48.838833 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.03
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8