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

• ChemBase编号: 552377
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O2/c1-30-22-5-2-4-18(12-22)13-24(17-29)10-3-11-28(16-24)15-20-14-26-27-23(20)19-6-8-21(25)9-7-19/h2,4-9,12,14,29H,3,10-11,13,15-17H2,1H3,(H,26,27)
• InChIKey: XINYPMBVQHFPJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0285847
• LogD (pH = 7.4): 2.6971912
• Log P: 4.1278744
• 摩尔折射率: 117.2143 cm^3
• 极化性: 45.915108 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 3.64
• LOG S: -3.53
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6