3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 615079
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ccc(nn1)C
• InChI: InChI=1S/C18H29N5O2/c1-14-3-5-17(20-19-14)23-8-7-16(15(13-23)4-6-18(24)25)22-11-9-21(2)10-12-22/h3,5,15-16H,4,6-13H2,1-2H3,(H,24,25)/t15-,16+/m1/s1
• InChIKey: BOKBXBMFEZVUMI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6767507
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2283292
• LogD (pH = 7.4): -2.209737
• Log P: -2.202946
• Molar Refractivity: 99.883 cm^3
• Polarizability: 37.50519 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.42
• LOG S: -3.44
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5