3-[(3R,4S)-1-(3,5-dichloropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 619120
• Molecular Formular: C18H26Cl2N4O2
• Molecular Mass: 401.33064
• Monoisotopic Mass: 400.14328145
• SMILES: N1(c2ncc(cc2Cl)Cl)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)c1ncc(cc1Cl)Cl
• InChI: InChI=1S/C18H26Cl2N4O2/c1-22-6-8-23(9-7-22)16-4-5-24(12-13(16)2-3-17(25)26)18-15(20)10-14(19)11-21-18/h10-11,13,16H,2-9,12H2,1H3,(H,25,26)/t13-,16+/m1/s1
• InChIKey: KFKCLDYEJPODDK-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3,5-dichloropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(3,5-dichloropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(3,5-dichloropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7995963
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14791617
• LogD (pH = 7.4): -0.15396135
• Log P: -0.14323474
• Molar Refractivity: 105.0378 cm^3
• Polarizability: 40.44001 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -6.27
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5