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

• ChemBase编号: 598597
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1C1CCCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H35N3O2/c1-29-22-10-5-7-19(13-22)14-24(18-28)11-6-12-27(17-24)16-21-15-25-26-23(21)20-8-3-2-4-9-20/h5,7,10,13,15,20,28H,2-4,6,8-9,11-12,14,16-18H2,1H3,(H,25,26)
• InChIKey: UQRPRXLENKGVCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.599168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3331317
• LogD (pH = 7.4): 3.0868218
• Log P: 4.196969
• 摩尔折射率: 118.0274 cm^3
• 极化性: 45.56115 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: 4.0
• LOG S: -3.68
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6