1-{2-[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]ethyl}piperidin-2-one

• ChemBase ID: 756340
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: n1n2c(cc1CN(CCN1C(=O)CCCC1)C)CNCCC2
• Canonical SMILES: CN(Cc1cc2n(n1)CCCNC2)CCN1CCCCC1=O
• InChI: InChI=1S/C16H27N5O/c1-19(9-10-20-7-3-2-5-16(20)22)13-14-11-15-12-17-6-4-8-21(15)18-14/h11,17H,2-10,12-13H2,1H3
• InChIKey: OXJQULPISXHWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]ethyl}piperidin-2-one
• Synonyms: 1-{2-[methyl(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amino]ethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1937394
• LogD (pH = 7.4): -1.5984004
• Log P: -0.29213023
• Molar Refractivity: 98.7904 cm^3
• Polarizability: 33.79481 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -2.58
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5