{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-methyl-1H-pyrazol-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 532158
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1([nH]nc(c1)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1[nH]nc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C20H31N5O/c1-17-13-20(23-22-17)16-25(14-18-3-7-21-8-4-18)15-19-5-9-24(10-6-19)11-12-26-2/h3-4,7-8,13,19H,5-6,9-12,14-16H2,1-2H3,(H,22,23)
• InChIKey: SLNBOPAWAAVYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-methyl-1H-pyrazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methyl-2H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-(4-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1115246
• LogD (pH = 7.4): -0.9052194
• Log P: 1.2174299
• Molar Refractivity: 106.5254 cm^3
• Polarizability: 40.86371 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -1.51
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8