4-(pyridin-3-yl)-1-{[4-(thiolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol

• ChemBase ID: 347134
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCC(c2cnccc2)(CC1)O)C1CCSC1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C1CSCC1)c1cccnc1
• InChI: InChI=1S/C24H31N3O2S/c28-24(21-2-1-8-25-15-21)6-9-26(10-7-24)16-19-3-4-23-20(14-19)17-27(11-12-29-23)22-5-13-30-18-22/h1-4,8,14-15,22,28H,5-7,9-13,16-18H2
• InChIKey: FGYKJIRLCUUKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1-{[4-(thiolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-(pyridin-3-yl)-1-{[4-(thiolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• Synonyms: 4-(3-pyridinyl)-1-{[4-(tetrahydro-3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.6201165
• Log P: 1.9122652
• Molar Refractivity: 123.4489 cm^3
• Polarizability: 48.18017 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.787231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8060613

供应商提供(Chembridge)

• Log P: 1.7
• LOG S: -3.6
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1