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

• ChemBase编号: 749751
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2/c1-21(2)13-7-8-22(10-11(13)3-6-15(23)24)14-5-4-12(9-20-14)16(17,18)19/h4-5,9,11,13H,3,6-8,10H2,1-2H3,(H,23,24)/t11-,13+/m1/s1
• InChIKey: XDRGUONBCICXDJ-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0059233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5236644
• LogD (pH = 7.4): -0.32369006
• Log P: -0.32377023
• 摩尔折射率: 85.3518 cm^3
• 极化性: 31.450092 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6