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

• ChemBase编号: 821125
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1n[nH]c(c1)CC(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O/c1-18(2)13-20-14-21(24-23-20)15-25-12-6-10-22(16-25,17-26)11-9-19-7-4-3-5-8-19/h3-5,7-8,14,18,26H,6,9-13,15-17H2,1-2H3,(H,23,24)
• InChIKey: IDBHCLIRQMMABU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0698628
• LogD (pH = 7.4): 3.7187836
• Log P: 4.08948
• 摩尔折射率: 108.6726 cm^3
• 极化性: 41.94991 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.99
• LOG S: -4.08
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7