N-[(3S)-1-benzylpiperidin-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 592594
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N[C@H]1CCCN(C1)Cc1ccccc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H31N5O/c28-22(10-9-19-14-21-15-23-11-5-13-27(21)25-19)24-20-8-4-12-26(17-20)16-18-6-2-1-3-7-18/h1-3,6-7,14,20,23H,4-5,8-13,15-17H2,(H,24,28)/t20-/m0/s1
• InChIKey: PUDOYFUKTVHPNG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpiperidin-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[(3S)-1-benzylpiperidin-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[(3S)-1-benzyl-3-piperidinyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.659876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1934633
• LogD (pH = 7.4): -0.7979349
• Log P: 1.3495392
• Molar Refractivity: 123.0299 cm^3
• Polarizability: 43.390823 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.56
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6