3-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 484385
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: [C@@H]1([C@@H](N2CCOCC2)CCN(C1)CCOc1ccc(F)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CCOc2ccc(cc2)F)CC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C20H29FN2O4/c21-17-2-4-18(5-3-17)27-14-9-22-8-7-19(23-10-12-26-13-11-23)16(15-22)1-6-20(24)25/h2-5,16,19H,1,6-15H2,(H,24,25)/t16-,19+/m1/s1
• InChIKey: LQMXFGYKVLBNCU-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9081914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8117061
• LogD (pH = 7.4): -0.9381875
• Log P: -0.92827
• 摩尔折射率: 100.5661 cm^3
• 极化性: 39.284683 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.75
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8