3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase ID: 665097
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CCCn1ncc(c1C)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C18H32N4O2/c1-5-9-22-14(2)16(11-19-22)13-21-10-8-17(20(3)4)15(12-21)6-7-18(23)24/h11,15,17H,5-10,12-13H2,1-4H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: LHRRMYHIRZWGAM-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8663876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7207315
• LogD (pH = 7.4): -1.3713341
• Log P: -1.2538501
• Molar Refractivity: 108.6613 cm^3
• Polarizability: 37.432648 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -4.88
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 8