1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase ID: 535567
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H30N4O3/c28-23(19-14-24-26-22(19)16-5-2-1-3-6-16)27-10-4-7-18(15-27)25-17-8-9-20-21(13-17)30-12-11-29-20/h8-9,13-14,16,18,25H,1-7,10-12,15H2,(H,24,26)
• InChIKey: WAPHCLBQCUPWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.19356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.900154
• LogD (pH = 7.4): 3.0707448
• Log P: 3.0734906
• Molar Refractivity: 116.8623 cm^3
• Polarizability: 43.75147 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.18
• LOG S: -6.24
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 4