1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 819255
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C23H27N5O3/c1-26-9-7-24-23(26)22(29)17-4-3-8-28(14-17)15-18-13-27(2)25-21(18)16-5-6-19-20(12-16)31-11-10-30-19/h5-7,9,12-13,17H,3-4,8,10-11,14-15H2,1-2H3
• InChIKey: MZOVYAIGCNLKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: (1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.79433
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.10834247
• LogD (pH = 7.4): 1.6604412
• Log P: 2.354719
• Molar Refractivity: 128.5994 cm^3
• Polarizability: 46.067562 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.6
• LOG S: -3.13
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 5