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

• ChemBase编号: 535765
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1cc(F)ccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cccc(c1)F)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H31FN4O3/c1-35-23-9-3-6-20(14-23)16-32-25-10-12-30(15-19-5-2-7-21(28)13-19)18-24(25)26(29-32)27(34)31-11-4-8-22(33)17-31/h2-3,5-7,9,13-14,22,33H,4,8,10-12,15-18H2,1H3
• InChIKey: MMBXHVRRVCMPNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.8668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8706485
• LogD (pH = 7.4): 2.908136
• Log P: 2.966973
• 摩尔折射率: 144.7097 cm^3
• 极化性: 50.292984 Å^3
• 极化表面积: 70.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.5
• 极化表面积: 70.83 Å^2