3-({1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 450579
• 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)Oc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c26-21(20-13-16(23-24-20)15-27-17-5-2-1-3-6-17)25-11-8-18(9-12-25)28-19-7-4-10-22-14-19/h1-7,10,13-14,18H,8-9,11-12,15H2,(H,23,24)
• InChIKey: CSFKPMHIDBIXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-[(1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinyl)oxy]pyridine

理论计算性质

JChem

• Acid pKa: 10.083949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.814361
• LogD (pH = 7.4): 1.8807905
• Log P: 1.8826144
• 摩尔折射率: 105.0258 cm^3
• 极化性: 39.951035 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.66
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6