1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 367564
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C21H22N4O3/c26-20(18-14-16(23-24-18)15-28-17-6-2-1-3-7-17)25-12-9-21(27,10-13-25)19-8-4-5-11-22-19/h1-8,11,14,27H,9-10,12-13,15H2,(H,23,24)
• InChIKey: MNMMKNSREIDCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-4-(2-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.083677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.541816
• LogD (pH = 7.4): 1.581139
• Log P: 1.5825548
• 摩尔折射率: 104.8961 cm^3
• 极化性: 39.888966 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -5.54
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5