N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase ID: 641532
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25N5O3/c1-26-8-3-5-19(26)17-13-18(25-24-17)22(28)27-9-2-4-16(14-27)23-15-6-7-20-21(12-15)30-11-10-29-20/h3,5-8,12-13,16,23H,2,4,9-11,14H2,1H3,(H,24,25)
• InChIKey: VCUPCOFERIGYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.346836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8319715
• LogD (pH = 7.4): 1.9978226
• Log P: 2.0052564
• Molar Refractivity: 115.2433 cm^3
• Polarizability: 43.910614 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.2
• LOG S: -5.68
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 4