2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-5-methylphenol

• ChemBase ID: 550133
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(=O)(c1c(cc(cc1)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)c1ccc(cc1O)C
• InChI: InChI=1S/C21H33N3O3/c1-16-5-6-18(20(26)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: UOMYARWHUDCCKT-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-5-methylphenol
• IUPAC Traditional name: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-5-methylphenol
• Synonyms: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}-5-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.145928
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1530366
• LogD (pH = 7.4): 0.46797013
• Log P: 0.9704686
• Molar Refractivity: 109.0002 cm^3
• Polarizability: 41.686478 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