3-[(3R,4S)-4-(dimethylamino)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 688882
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CCc1nccn1CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C17H28N4O3/c1-4-15-18-8-10-20(15)12-16(22)21-9-7-14(19(2)3)13(11-21)5-6-17(23)24/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H,23,24)/t13-,14+/m1/s1
• InChIKey: HAJKGPLLCMQOPD-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.188317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6306121
• LogD (pH = 7.4): -2.793547
• Log P: -2.6619022
• Molar Refractivity: 91.4122 cm^3
• Polarizability: 35.39461 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.12
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7