3-[(3R,4S)-4-(dimethylamino)-1-{[3-(trifluoromethyl)phenyl]carbamoyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 790394
• 分子式: C18H24F3N3O3
• 平均质量: 387.3966696
• 单一同位素质量: 387.1769763
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O3/c1-23(2)15-8-9-24(11-12(15)6-7-16(25)26)17(27)22-14-5-3-4-13(10-14)18(19,20)21/h3-5,10,12,15H,6-9,11H2,1-2H3,(H,22,27)(H,25,26)/t12-,15+/m1/s1
• InChIKey: IKSGAKUDZFMJHM-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.45414302
• Log P: -0.45374873
• 摩尔折射率: 96.0997 cm^3
• 极化性: 35.40116 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.0541124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46558502

Provided by Chembridge

• Log P: 2.41
• LOG S: -4.08
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2