[(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 560594
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: N1(c2nc(cnc2C)C)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H33N5O/c1-15-10-20-16(2)19(21-15)24-12-17(9-18(13-24)14-25)11-23-6-4-5-22(3)7-8-23/h10,17-18,25H,4-9,11-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ADQXOMLCBJPWBY-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(3,6-dimethylpyrazin-2-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• Synonyms: {(3S*,5R*)-1-(3,6-dimethyl-2-pyrazinyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430138
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.779175
• LogD (pH = 7.4): -2.2720993
• Log P: -0.09096345
• Molar Refractivity: 103.0566 cm^3
• Polarizability: 39.360283 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -1.3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4