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

• ChemBase编号: 631888
• 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)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1n[nH]c(c1)CC(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H33N3O2/c1-17(2)10-19-12-20(24-23-19)14-25-9-5-8-22(15-25,16-26)13-18-6-4-7-21(11-18)27-3/h4,6-7,11-12,17,26H,5,8-10,13-16H2,1-3H3,(H,23,24)
• InChIKey: BQFJRBFVZJIGIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4938401
• LogD (pH = 7.4): 3.132025
• Log P: 3.48724
• 摩尔折射率: 110.5348 cm^3
• 极化性: 42.60841 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.29
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6