3-[(3R,4S)-1-(1H-indazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 522580
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n[nH]c2c1cccc2)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)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N4O4/c25-18(26)6-5-14-13-24(8-7-17(14)23-9-11-28-12-10-23)20(27)19-15-3-1-2-4-16(15)21-22-19/h1-4,14,17H,5-13H2,(H,21,22)(H,25,26)/t14-,17+/m1/s1
• InChIKey: ZKVDPLNJYONLLF-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1H-indazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1H-indazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(1H-indazol-3-ylcarbonyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8104577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8503112
• LogD (pH = 7.4): -2.039477
• Log P: -1.8526886
• 摩尔折射率: 104.3823 cm^3
• 极化性: 40.87152 Å^3
• 极化表面积: 98.76 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: 2
• Log P: -0.43
• LOG S: -2.96
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 5