1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 388704
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12n(c(CC(=O)N3C[C@@H](CN4CCOCC4)C[C@H](C3)CO)cn1)cccc2C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H30N4O3/c1-16-3-2-4-25-19(11-22-21(16)25)10-20(27)24-13-17(9-18(14-24)15-26)12-23-5-7-28-8-6-23/h2-4,11,17-18,26H,5-10,12-15H2,1H3/t17-,18-/m1/s1
• InChIKey: OXFNXKPNZHHTCT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: [(3R*,5R*)-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.818192
• LogD (pH = 7.4): -0.5432996
• Log P: -0.24855617
• 摩尔折射率: 109.3246 cm^3
• 极化性: 41.587784 Å^3
• 极化表面积: 70.31 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: -0.01
• LOG S: -2.95
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5