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

• ChemBase ID: 441523
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H30N4O4/c1-25-14-19(22(24-25)17-4-5-20-21(13-17)31-12-11-30-20)16-26-6-2-3-18(15-26)23(28)27-7-9-29-10-8-27/h4-5,13-14,18H,2-3,6-12,15-16H2,1H3
• InChIKey: XTNISCNSZXORQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6261564
• LogD (pH = 7.4): -0.002661216
• Log P: 1.539638
• Molar Refractivity: 128.1437 cm^3
• Polarizability: 46.375713 Å^3
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.18
• LOG S: -1.29
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 4