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

• ChemBase编号: 325715
• 分子式: C23H31F2N3O
• 平均质量: 403.5085464
• 单一同位素质量: 403.24351907
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1C1CCCCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H31F2N3O/c24-20-8-7-18(21(25)11-20)12-23(16-29)9-4-10-28(15-23)14-19-13-26-27-22(19)17-5-2-1-3-6-17/h7-8,11,13,17,29H,1-6,9-10,12,14-16H2,(H,26,27)
• InChIKey: MYPQFTIVGKABJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.59912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.231605
• LogD (pH = 7.4): 3.9880002
• Log P: 4.640044
• 摩尔折射率: 111.997 cm^3
• 极化性: 42.36812 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 4.36
• LOG S: -3.96
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6