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

• ChemBase ID: 498254
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)nnc(c2c1cccc2)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nnc(c2c1cccc2)C
• InChI: InChI=1S/C22H31N5O2/c1-16-18-5-3-4-6-19(18)22(24-23-16)27-10-9-20(17(15-27)7-8-21(28)29)26-13-11-25(2)12-14-26/h3-6,17,20H,7-15H2,1-2H3,(H,28,29)/t17-,20+/m1/s1
• InChIKey: WCXNMPZNHSHZNF-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7988114
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2725846
• LogD (pH = 7.4): -1.2180467
• Log P: -1.2135915
• Molar Refractivity: 116.3332 cm^3
• Polarizability: 45.000736 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: 0.81
• LOG S: -4.86
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5