N-{[(3S,4S)-3-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 687871
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(C(=O)N2C[C@H]([C@H](CNC(=O)N3CCOCC3)CC2)O)c2n(nc1)cccc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N1CCOCC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H25N5O4/c25-17-13-23(18(26)15-12-21-24-5-2-1-3-16(15)24)6-4-14(17)11-20-19(27)22-7-9-28-10-8-22/h1-3,5,12,14,17,25H,4,6-11,13H2,(H,20,27)/t14-,17+/m0/s1
• InChIKey: NRMNAFYIVZZJRT-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl]methyl}morpholine-4-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidin-4-yl]methyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.31941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84625095
• LogD (pH = 7.4): -0.84624034
• Log P: -0.84624016
• 摩尔折射率: 113.3006 cm^3
• 极化性: 39.309776 Å^3
• 极化表面积: 99.41 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: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.99
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 3