[1-(2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-yl]methanol

• ChemBase ID: 825175
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: c1(c(nn(c1)CCN1CCC(CC1)CO)C)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: OCC1CCN(CC1)CCn1cc(c(n1)C)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H32N4O/c1-15-18(12-22-11-17-2-3-19(22)10-17)13-23(20-15)9-8-21-6-4-16(14-24)5-7-21/h13,16-17,19,24H,2-12,14H2,1H3/t17-,19-/m0/s1
• InChIKey: XFFGVMXTEZTYBS-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methylpyrazol-1-yl}ethyl)piperidin-4-yl]methanol
• Synonyms: [1-(2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.8827085
• LogD (pH = 7.4): -1.50121
• Log P: 1.0727508
• Molar Refractivity: 109.2092 cm^3
• Polarizability: 37.922764 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -1.52
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6