3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}piperidin-3-ol

• ChemBase ID: 492429
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c12n(cnc2)CCCN(C1)CC1(O)CNCCC1
• Canonical SMILES: OC1(CCCNC1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H22N4O/c18-13(3-1-4-14-9-13)10-16-5-2-6-17-11-15-7-12(17)8-16/h7,11,14,18H,1-6,8-10H2
• InChIKey: WAFGPKLUWDFFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}piperidin-3-ol
• IUPAC Traditional name: 3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}piperidin-3-ol
• Synonyms: 3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.3870926
• LogD (pH = 7.4): -3.3831103
• Log P: -0.83688766
• Molar Refractivity: 71.3436 cm^3
• Polarizability: 27.6893 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: 0.42
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 2