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

• ChemBase ID: 453386
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C21H33N3O3/c1-16-5-6-20(26)18(14-16)21(27)24-8-7-19(17(15-24)4-3-13-25)23-11-9-22(2)10-12-23/h5-6,14,17,19,25-26H,3-4,7-13,15H2,1-2H3/t17-,19+/m1/s1
• InChIKey: VTUIQDLUZXKDRO-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.336848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1692649
• LogD (pH = 7.4): 0.46554932
• Log P: 1.1364328
• Molar Refractivity: 109.0002 cm^3
• Polarizability: 41.685898 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.11
• LOG S: -2.76
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 5