4-{5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 330867
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-16-4-2-6-19(12-16)28-15-17-5-3-11-26(14-17)22(27)21-13-20(24-25-21)18-7-9-23-10-8-18/h2,4,6-10,12-13,17H,3,5,11,14-15H2,1H3,(H,24,25)
• InChIKey: FDKOPKUNUPXPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• 别名: 4-[5-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 9.309859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9696486
• LogD (pH = 7.4): 2.9733217
• Log P: 2.9786167
• 摩尔折射率: 108.8466 cm^3
• 极化性: 42.39054 Å^3
• 极化表面积: 71.11 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: 1.85
• LOG S: -3.52
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5