2,3-dimethoxy-N-{[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 683706
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(C(=O)NCC2CN(Cc3n[nH]cc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C19H26N4O3/c1-25-17-7-3-6-16(18(17)26-2)19(24)20-11-14-5-4-10-23(12-14)13-15-8-9-21-22-15/h3,6-9,14H,4-5,10-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: YECDMMCUFDICKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-{[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-{[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2,3-dimethoxy-N-{[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -2.84

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.666821
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.471944
• LogD (pH = 7.4): 1.0962695
• Log P: 1.3713123
• Molar Refractivity: 100.9076 cm^3
• Polarizability: 38.29892 Å^3
• Polar Surface Area: 79.48 Å^2