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

• ChemBase编号: 721586
• 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)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1C1CCCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H35N3O2/c1-29-22-9-7-19(8-10-22)15-24(18-28)11-13-27(14-12-24)17-21-16-25-26-23(21)20-5-3-2-4-6-20/h7-10,16,20,28H,2-6,11-15,17-18H2,1H3,(H,25,26)
• InChIKey: BLSLGCVBJWUSEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1767266
• LogD (pH = 7.4): 2.9303205
• Log P: 4.0410614
• 摩尔折射率: 118.1814 cm^3
• 极化性: 45.560566 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