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

• ChemBase编号: 605740
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(CN2CCCCC2)cc1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C23H30N4O/c28-23(19-9-7-17(8-10-19)15-26-12-2-1-3-13-26)27-14-11-21-20(16-27)22(25-24-21)18-5-4-6-18/h7-10,18H,1-6,11-16H2,(H,24,25)
• InChIKey: OSHWADJNTFXHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)methyl]piperidine
• IUPAC传统名: 1-[(4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)methyl]piperidine
• 别名: 3-cyclobutyl-5-[4-(1-piperidinylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.006488107
• LogD (pH = 7.4): 1.6256837
• Log P: 3.1785815
• 摩尔折射率: 113.8037 cm^3
• 极化性: 42.75307 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4