3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid

• ChemBase编号: 677852
• 分子式: C18H24F3N3O3
• 平均质量: 387.3966696
• 单一同位素质量: 387.1769763
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O3/c19-18(20,21)14-2-3-16(22-11-14)24-6-5-15(23-7-9-27-10-8-23)13(12-24)1-4-17(25)26/h2-3,11,13,15H,1,4-10,12H2,(H,25,26)/t13-,15+/m1/s1
• InChIKey: RZLVZIZRLGSNOR-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8005106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61494845
• LogD (pH = 7.4): -0.63926
• Log P: -0.53522843
• 摩尔折射率: 94.4263 cm^3
• 极化性: 35.141014 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 2.17
• LOG S: -5.95
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6