2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase ID: 313344
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1ncccc1O
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H30N4O3/c1-21-9-11-22(12-10-21)16-6-8-23(14-15(16)4-3-13-24)19(26)18-17(25)5-2-7-20-18/h2,5,7,15-16,24-25H,3-4,6,8-14H2,1H3/t15-,16+/m1/s1
• InChIKey: NEACAADOASIHHS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol
• Synonyms: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.460185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0609605
• LogD (pH = 7.4): -0.4962539
• Log P: -0.30489436
• Molar Refractivity: 101.4301 cm^3
• Polarizability: 39.0439 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.58
• LOG S: -2.66
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 5