1-{3-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine

• ChemBase编号: 590723
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(n[nH]c2CCN(C(=O)N2CCCCC2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c2c1CN(CC2)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-26-16-7-5-15(6-8-16)13-19-17-14-24(12-9-18(17)21-22-19)20(25)23-10-3-2-4-11-23/h5-8H,2-4,9-14H2,1H3,(H,21,22)
• InChIKey: XSTWCTHXMMYZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine
• 别名: 3-(4-methoxybenzyl)-5-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.258321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9488223
• LogD (pH = 7.4): 1.9491167
• Log P: 1.9491205
• 摩尔折射率: 102.2455 cm^3
• 极化性: 38.46537 Å^3
• 极化表面积: 61.46 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: 3.12
• LOG S: -4.45
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3