N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 828851
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1[nH]c(cc1CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)18-9-17(23-24-18)12-25-7-3-4-15(11-25)10-22-21(26)16-5-6-19-20(8-16)28-13-27-19/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: AVQCIWMYBRXWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.047914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6169944
• LogD (pH = 7.4): 2.1514525
• Log P: 2.3969448
• Molar Refractivity: 107.8934 cm^3
• Polarizability: 41.167305 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -3.99
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5