3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoxalin-2-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 580100
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H26N4O3/c25-20(26)6-5-15-14-24(8-7-18(15)23-9-11-27-12-10-23)19-13-21-16-3-1-2-4-17(16)22-19/h1-4,13,15,18H,5-12,14H2,(H,25,26)/t15-,18+/m1/s1
• InChIKey: WYPHRJUUSKBWDL-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoxalin-2-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoxalin-2-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9418123
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8289009
• LogD (pH = 7.4): -0.9893288
• Log P: -0.8281502
• 摩尔折射率: 102.0019 cm^3
• 极化性: 40.558414 Å^3
• 极化表面积: 78.79 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: 0.36
• LOG S: -4.28
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5