4-(1H-imidazol-1-ylmethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 745362
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-18(16-3-1-15(2-4-16)17-5-8-21-22-17)24-10-6-19(26,7-11-24)13-23-12-9-20-14-23/h1-5,8-9,12,14,26H,6-7,10-11,13H2,(H,21,22)
• InChIKey: FCRSDOMEKZQFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.134086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22683616
• LogD (pH = 7.4): 0.6914739
• Log P: 0.75725317
• 摩尔折射率: 98.9358 cm^3
• 极化性: 38.182003 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.85
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4