(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 773094
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c2n(nc1)cccc2
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)10-14-12-20(9-7-18(14,3)23)17(22)15-11-19-21-8-5-4-6-16(15)21/h4-6,8,11,13-14,23H,7,9-10,12H2,1-3H3/t14-,18+/m0/s1
• InChIKey: YAJXYZMIJQCCGT-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0552812
• LogD (pH = 7.4): 2.0552914
• Log P: 2.0552917
• 摩尔折射率: 101.3792 cm^3
• 极化性: 35.09409 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.11
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3