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

• ChemBase编号: 746364
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1n[nH]c(c1)CC(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H33N3O2/c1-17(2)12-19-13-20(24-23-19)15-25-10-8-22(16-26,9-11-25)14-18-4-6-21(27-3)7-5-18/h4-7,13,17,26H,8-12,14-16H2,1-3H3,(H,23,24)
• InChIKey: SSCHRPDYDHXDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl}methanol
• 别名: [1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.282092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3396822
• LogD (pH = 7.4): 2.977135
• Log P: 3.3313324
• 摩尔折射率: 110.6888 cm^3
• 极化性: 42.607826 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.4
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6