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

• ChemBase编号: 353371
• 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(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H33N3O2/c1-18(2)14-19-15-20(24-23-19)16-25-11-8-22(17-26,9-12-25)10-13-27-21-6-4-3-5-7-21/h3-7,15,18,26H,8-14,16-17H2,1-2H3,(H,23,24)
• InChIKey: ZKNNOOKHTYFINQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3800035
• LogD (pH = 7.4): 2.9630527
• Log P: 3.252673
• 摩尔折射率: 110.3192 cm^3
• 极化性: 42.68786 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.9
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8