3-[(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)oxy]pyridine

• ChemBase ID: 403140
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1n2c(cc1CN1CCC(Oc3cnccc3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-3-18(13-20-6-1)24-17-4-9-22(10-5-17)14-15-11-16-12-19-7-2-8-23(16)21-15/h1,3,6,11,13,17,19H,2,4-5,7-10,12,14H2
• InChIKey: YOLKWLQKRYNZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)oxy]pyridine
• IUPAC Traditional name: 3-[(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)oxy]pyridine
• Synonyms: 2-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.964277
• LogD (pH = 7.4): -1.1192598
• Log P: 0.22529806
• Molar Refractivity: 104.8311 cm^3
• Polarizability: 36.433567 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -0.89
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 4