(3S)-3-(3-methoxyphenyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine

• ChemBase ID: 683201
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1n2c(cc1CN1C[C@H](c3cc(OC)ccc3)CCC1)CNCCC2
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H28N4O/c1-25-20-7-2-5-16(11-20)17-6-3-9-23(14-17)15-18-12-19-13-21-8-4-10-24(19)22-18/h2,5,7,11-12,17,21H,3-4,6,8-10,13-15H2,1H3/t17-/m1/s1
• InChIKey: RKRABVOOJZOBOX-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(3-methoxyphenyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• IUPAC Traditional name: (3S)-3-(3-methoxyphenyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• Synonyms: 2-{[(3S)-3-(3-methoxyphenyl)-1-piperidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0933766
• LogD (pH = 7.4): 0.23950922
• Log P: 1.9822309
• Molar Refractivity: 112.1756 cm^3
• Polarizability: 39.10084 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -2.08
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4