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

• ChemBase编号: 507196
• 分子式: C18H24F3N3O3
• 平均质量: 387.3966696
• 单一同位素质量: 387.1769763
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c(C(F)(F)F)cccn1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O3/c19-18(20,21)14-2-1-6-22-17(14)24-7-5-15(23-8-10-27-11-9-23)13(12-24)3-4-16(25)26/h1-2,6,13,15H,3-5,7-12H2,(H,25,26)/t13-,15+/m1/s1
• InChIKey: QIKFVSNEHKKRDS-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.02898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6380246
• LogD (pH = 7.4): -0.6157628
• Log P: -0.51611114
• 摩尔折射率: 94.4263 cm^3
• 极化性: 35.141747 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: 2.21
• LOG S: -5.98
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6