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

• ChemBase编号: 402046
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: [C@@H]1([C@@H](N2CCOCC2)CCN(C1)Cc1nc[nH]c1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H26N4O3/c21-16(22)2-1-13-10-19(11-14-9-17-12-18-14)4-3-15(13)20-5-7-23-8-6-20/h9,12-13,15H,1-8,10-11H2,(H,17,18)(H,21,22)/t13-,15+/m1/s1
• InChIKey: FQKPMZNNYKMNOM-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4381075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6490846
• LogD (pH = 7.4): -2.9728072
• Log P: -2.989447
• 摩尔折射率: 86.8427 cm^3
• 极化性: 33.90785 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -0.89
• LOG S: -2.86
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6