[1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol

• ChemBase编号: 648346
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CCC(CC2)(CCc2ccccc2)CO)n(ncc1)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccnn1C)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-21-17(8-12-20-21)18(24)22-13-10-19(15-23,11-14-22)9-7-16-5-3-2-4-6-16/h2-6,8,12,23H,7,9-11,13-15H2,1H3
• InChIKey: ANYFHTJILULIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-methylpyrazole-3-carbonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.798687
• LogD (pH = 7.4): 1.7987018
• Log P: 1.7987019
• 摩尔折射率: 105.9481 cm^3
• 极化性: 35.879078 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.13
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5