(3R,4R)-4-(azepan-1-yl)-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-ol

• ChemBase编号: 567890
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C20H29ClN4O/c1-15-18(25-12-16(21)6-7-20(25)22-15)13-23-11-8-17(19(26)14-23)24-9-4-2-3-5-10-24/h6-7,12,17,19,26H,2-5,8-11,13-14H2,1H3/t17-,19-/m1/s1
• InChIKey: UWGOKYMQDWFJRM-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2359164
• LogD (pH = 7.4): -0.90918696
• Log P: 1.9878083
• 摩尔折射率: 107.0441 cm^3
• 极化性: 41.23497 Å^3
• 极化表面积: 44.01 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: 1
• Log P: 3.33
• LOG S: -2.8
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 3