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

• ChemBase编号: 772091
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nccn1C
• InChI: InChI=1S/C17H28N4O3/c1-19-7-5-18-16(19)13-20-6-4-15(21-8-10-24-11-9-21)14(12-20)2-3-17(22)23/h5,7,14-15H,2-4,6,8-13H2,1H3,(H,22,23)/t14-,15+/m1/s1
• InChIKey: SKYOJJXGWFGULT-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1885257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3274853
• LogD (pH = 7.4): -2.7747805
• Log P: -2.7771635
• 摩尔折射率: 91.5886 cm^3
• 极化性: 35.664948 Å^3
• 极化表面积: 70.83 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: 1
• Log P: -0.15
• LOG S: -3.6
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6