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

• ChemBase编号: 571820
• 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(Cc3cc(OC)ccc3)(CC2)CO)cc(cc1)F
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C26H32FN3O2/c1-19-13-20(2)30(28-19)25-8-7-23(27)15-22(25)17-29-11-9-26(18-31,10-12-29)16-21-5-4-6-24(14-21)32-3/h4-8,13-15,31H,9-12,16-18H2,1-3H3
• InChIKey: DTEXIYUSULQFOF-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-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol
• 别名: [1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0949545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2140226
• LogD (pH = 7.4): 2.973144
• Log P: 4.051457
• 摩尔折射率: 127.0196 cm^3
• 极化性: 48.75994 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: 4.49
• LOG S: -3.88
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6