(3S,4R)-1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-methoxypiperidin-4-amine

• ChemBase ID: 365918
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1(ncc(c1)CN1C[C@@H]([C@@H](CC1)N)OC)c1cc(c(cc1)C)C
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N4O/c1-13-4-5-16(8-14(13)2)22-11-15(9-20-22)10-21-7-6-17(19)18(12-21)23-3/h4-5,8-9,11,17-18H,6-7,10,12,19H2,1-3H3/t17-,18+/m1/s1
• InChIKey: QJELQLXTKNTWQI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1445985
• LogD (pH = 7.4): -0.14403751
• Log P: 2.1913135
• Molar Refractivity: 94.2749 cm^3
• Polarizability: 36.8544 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -2.0
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 4