4-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 587770
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O2S/c1-2-18-19(26-14-25-18)11-15(1)20-16(12-21-22-20)13-23-5-3-17(4-6-23)24-7-9-27-10-8-24/h1-2,11-12,17H,3-10,13-14H2,(H,21,22)
• InChIKey: HDWGPXCNHWHXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• Synonyms: 4-(1-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3149204
• LogD (pH = 7.4): 0.24123152
• Log P: 2.2631006
• Molar Refractivity: 109.6304 cm^3
• Polarizability: 43.62066 Å^3
• Polar Surface Area: 53.62 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: 2.13
• LOG S: -2.25
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 4