(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)methanol

• ChemBase ID: 662610
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1n2c(cc1CN1CCC(CC1)CO)CNCCC2
• Canonical SMILES: OCC1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H24N4O/c19-11-12-2-6-17(7-3-12)10-13-8-14-9-15-4-1-5-18(14)16-13/h8,12,15,19H,1-7,9-11H2
• InChIKey: QIKMDCRQBLRWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)methanol
• Synonyms: [1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9546347
• LogD (pH = 7.4): -1.8773139
• Log P: -0.43058038
• Molar Refractivity: 87.5461 cm^3
• Polarizability: 29.520678 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.94
• LOG S: 0.58
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3