2-methyl-6-({1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)heptan-2-ol

• ChemBase ID: 396768
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: n1(nccc1)c1ccc(N2CCC(NC(CCCC(O)(C)C)C)CC2)cc1
• Canonical SMILES: CC(NC1CCN(CC1)c1ccc(cc1)n1cccn1)CCCC(O)(C)C
• InChI: InChI=1S/C22H34N4O/c1-18(6-4-13-22(2,3)27)24-19-11-16-25(17-12-19)20-7-9-21(10-8-20)26-15-5-14-23-26/h5,7-10,14-15,18-19,24,27H,4,6,11-13,16-17H2,1-3H3
• InChIKey: QQNXVOQTKOEFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-({1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)heptan-2-ol
• IUPAC Traditional name: 2-methyl-6-({1-[4-(pyrazol-1-yl)phenyl]piperidin-4-yl}amino)heptan-2-ol
• Synonyms: 2-methyl-6-({1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)heptan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.53074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.102570035
• LogD (pH = 7.4): 0.30905327
• Log P: 3.2563822
• Molar Refractivity: 112.8838 cm^3
• Polarizability: 43.922882 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -3.55
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 12