3-[(3R,4S)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 470927
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12nc(cn1ccc(c2)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H30N4O3/c1-16-4-7-25-15-18(22-20(25)12-16)14-23-6-5-19(24-8-10-28-11-9-24)17(13-23)2-3-21(26)27/h4,7,12,15,17,19H,2-3,5-6,8-11,13-14H2,1H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: PMDGARZRVDZRDL-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.167102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3637514
• LogD (pH = 7.4): -1.6085237
• Log P: -1.6331469
• 摩尔折射率: 108.8075 cm^3
• 极化性: 41.793705 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.01
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6