3,5-dimethoxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 320369
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-23-12-16(11-22-23)14-24-6-4-5-15(13-24)10-21-20(25)17-7-18(26-2)9-19(8-17)27-3/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3,(H,21,25)
• InChIKey: REJOKDMUKVEQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 3,5-dimethoxy-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1870152
• LogD (pH = 7.4): 0.58664006
• Log P: 1.4135164
• Molar Refractivity: 116.6458 cm^3
• Polarizability: 40.053078 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -3.64
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5