3-[(3R,4S)-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 832511
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C20H26N4O4/c25-19(26)5-4-15-14-23(8-6-16(15)22-9-11-28-12-10-22)20(27)17-13-21-18-3-1-2-7-24(17)18/h1-3,7,13,15-16H,4-6,8-12,14H2,(H,25,26)/t15-,16+/m1/s1
• InChIKey: IWQPJFHLMXAGIA-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5550807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9474247
• LogD (pH = 7.4): -2.992001
• Log P: -2.8740873
• 摩尔折射率: 104.4951 cm^3
• 极化性: 39.550697 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.32
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5