N-(2H-1,3-benzodioxol-5-yl)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase ID: 568844
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H30N4O2/c1-2-5-16(6-3-1)22-17(12-23-25-22)13-26-10-4-7-19(14-26)24-18-8-9-20-21(11-18)28-15-27-20/h8-9,11-12,16,19,24H,1-7,10,13-15H2,(H,23,25)
• InChIKey: IUMGNUPJEAGLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.31
• LOG S: -3.92
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.1467354
• LogD (pH = 7.4): 2.9205587
• Log P: 3.8269958
• Molar Refractivity: 111.3427 cm^3
• Polarizability: 42.41672 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.783402
• H Acceptors: 5
• H Donor: 2