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

• ChemBase编号: 511572
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)C1CCCCCC1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C1CCCCCC1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H38N4O3/c1-34-23-12-6-8-20(16-23)17-31-25-13-15-29(21-9-4-2-3-5-10-21)19-24(25)26(28-31)27(33)30-14-7-11-22(32)18-30/h6,8,12,16,21-22,32H,2-5,7,9-11,13-15,17-19H2,1H3
• InChIKey: MHLAEZJRUHYMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cycloheptyl-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-cycloheptyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-cycloheptyl-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

• Log P: 3.3436372
• 摩尔折射率: 145.4959 cm^3
• 极化性: 51.351845 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 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): 0.47483385
• LogD (pH = 7.4): 2.2274206

Provided by Chembridge

• Log P: 3.44
• LOG S: -4.58
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1