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

• ChemBase编号: 865609
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1(cncc1)c1ccc(CN2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H30N4O3/c27-22(28)6-3-19-16-24(9-7-21(19)25-11-13-29-14-12-25)15-18-1-4-20(5-2-18)26-10-8-23-17-26/h1-2,4-5,8,10,17,19,21H,3,6-7,9,11-16H2,(H,27,28)/t19-,21+/m1/s1
• InChIKey: BERBPVHUICPKCJ-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0179653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6038587
• LogD (pH = 7.4): -1.2419049
• Log P: -1.1969784
• 摩尔折射率: 122.3585 cm^3
• 极化性: 44.147545 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -5.24
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7