[(3R,5R)-5-(morpholin-4-ylmethyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl]methanol

• ChemBase编号: 654257
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)c2n(nc1)cccc2
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H26N4O3/c24-14-16-9-15(11-21-5-7-26-8-6-21)12-22(13-16)19(25)17-10-20-23-4-2-1-3-18(17)23/h1-4,10,15-16,24H,5-9,11-14H2/t15-,16-/m1/s1
• InChIKey: VVSHSFGBPYPXHY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6233032
• LogD (pH = 7.4): -0.13207604
• Log P: 0.0814895
• 摩尔折射率: 110.396 cm^3
• 极化性: 38.43654 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -3.16
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4