4-[5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]pyridine

• ChemBase编号: 849422
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H22N4O/c1-21(17-6-3-2-4-7-17)10-5-13-25(15-21)20(26)19-14-18(23-24-19)16-8-11-22-12-9-16/h2-4,6-9,11-12,14H,5,10,13,15H2,1H3,(H,23,24)
• InChIKey: YLDDFAVQXBMCBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.309377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0290022
• LogD (pH = 7.4): 3.0326698
• Log P: 3.0379703
• 摩尔折射率: 102.2087 cm^3
• 极化性: 39.9644 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3