N-(2H-1,3-benzodioxol-5-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-amine

• ChemBase ID: 512110
• Molecular Formular: C17H18N8O3
• Molecular Mass: 382.37662
• Monoisotopic Mass: 382.15018648
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N8O3/c26-17(13-7-18-21-16(13)25-9-19-22-23-25)24-5-1-2-12(8-24)20-11-3-4-14-15(6-11)28-10-27-14/h3-4,6-7,9,12,20H,1-2,5,8,10H2,(H,18,21)
• InChIKey: NXLUKSXHQOAHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.989969
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.4379235
• LogD (pH = 7.4): 0.568649
• Log P: 0.5706011
• Molar Refractivity: 103.1265 cm^3
• Polarizability: 36.46766 Å^3
• Polar Surface Area: 123.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.29
• LOG S: -3.05
• Polar Surface Area: 123.08 Å^2
• Rotatable Bonds: 4