3-[(3R,4S)-1-{[(4-fluorophenyl)methyl]carbamoyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 734650
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: N1(C(=O)NCc2ccc(F)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O4/c21-17-4-1-15(2-5-17)13-22-20(27)24-8-7-18(23-9-11-28-12-10-23)16(14-24)3-6-19(25)26/h1-2,4-5,16,18H,3,6-14H2,(H,22,27)(H,25,26)/t16-,18+/m1/s1
• InChIKey: MYQGPTBCZWSFIH-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[(4-fluorophenyl)methyl]carbamoyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{[(4-fluorophenyl)methyl]carbamoyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-1-{[(4-fluorobenzyl)amino]carbonyl}-4-morpholin-4-ylpiperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.069613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6342995
• LogD (pH = 7.4): -1.7972658
• Log P: -1.6315098
• 摩尔折射率: 102.4711 cm^3
• 极化性: 39.465324 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.95
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6