1-[5-(2-methylbenzoyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 623240
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)c1c(C)cccc1)C2)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1C)CCc1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-20-7-5-6-10-23(20)27(34)31-17-14-25-24(19-31)26(28(35)30-15-12-22(33)13-16-30)29-32(25)18-11-21-8-3-2-4-9-21/h2-10,22,33H,11-19H2,1H3
• InChIKey: VLHXIDXQJVNZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylbenzoyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-(2-methylbenzoyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-(2-methylbenzoyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6832168
• LogD (pH = 7.4): 2.6832175
• Log P: 2.6832175
• 摩尔折射率: 148.3762 cm^3
• 极化性: 51.18182 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.66
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5