1-(propan-2-yl)-4-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}-1,4-diazepane

• ChemBase ID: 779204
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: n1(nccc1)c1ccc(N2CCC(N3CCN(C(C)C)CCC3)CC2)cc1
• Canonical SMILES: CC(N1CCCN(CC1)C1CCN(CC1)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H33N5/c1-19(2)24-12-4-13-25(18-17-24)21-9-15-26(16-10-21)20-5-7-22(8-6-20)27-14-3-11-23-27/h3,5-8,11,14,19,21H,4,9-10,12-13,15-18H2,1-2H3
• InChIKey: MKOWFIIJJSUZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-4-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-isopropyl-4-{1-[4-(pyrazol-1-yl)phenyl]piperidin-4-yl}-1,4-diazepane
• Synonyms: 1-isopropyl-4-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2736259
• LogD (pH = 7.4): 0.25825372
• Log P: 2.8743765
• Molar Refractivity: 114.3823 cm^3
• Polarizability: 44.119427 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -3.46
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4