3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}piperidin-2-one

• ChemBase编号: 779511
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c12c(n[nH]c1CCN(C2)CC1(C(=O)N(Cc2cc(OC)ccc2)CCC1)O)C(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C23H32N4O3/c1-16(2)21-19-14-26(11-8-20(19)24-25-21)15-23(29)9-5-10-27(22(23)28)13-17-6-4-7-18(12-17)30-3/h4,6-7,12,16,29H,5,8-11,13-15H2,1-3H3,(H,24,25)
• InChIKey: ARNHHPSQEQTRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.438754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6619554
• LogD (pH = 7.4): 1.1118349
• Log P: 2.0137115
• 摩尔折射率: 117.6978 cm^3
• 极化性: 44.9228 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.37
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6