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

• ChemBase编号: 837807
• 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)Cc1ncc[nH]1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H26N4O3/c21-16(22)2-1-13-11-19(12-15-17-4-5-18-15)6-3-14(13)20-7-9-23-10-8-20/h4-5,13-14H,1-3,6-12H2,(H,17,18)(H,21,22)/t13-,14+/m1/s1
• InChIKey: RAWBPWANDLEDTE-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.95635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5507944
• LogD (pH = 7.4): -2.9748137
• Log P: -2.978603
• 摩尔折射率: 86.6919 cm^3
• 极化性: 33.90862 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: -0.39
• LOG S: -3.29
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6