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

• ChemBase编号: 702040
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H28N4O3/c25-11-3-4-15-14-24(8-7-18(15)23-9-12-27-13-10-23)20(26)19-16-5-1-2-6-17(16)21-22-19/h1-2,5-6,15,18,25H,3-4,7-14H2,(H,21,22)/t15-,18+/m1/s1
• InChIKey: AUDDHELPXKZPIN-QAPCUYQASA-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]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1H-indazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1H-indazol-3-ylcarbonyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 10.199471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.353721
• LogD (pH = 7.4): 0.31537396
• Log P: 0.7202384
• 摩尔折射率: 104.6456 cm^3
• 极化性: 40.963932 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.65
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5