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

• ChemBase ID: 637161
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(CCCn2nccc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C21H30N4O3/c1-27-19-12-18(13-20(14-19)28-2)21(26)22-15-17-6-3-8-24(16-17)9-5-11-25-10-4-7-23-25/h4,7,10,12-14,17H,3,5-6,8-9,11,15-16H2,1-2H3,(H,22,26)
• InChIKey: SRQFWCZKJDHKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7741659
• LogD (pH = 7.4): -0.34470016
• Log P: 1.5507239
• Molar Refractivity: 120.9876 cm^3
• Polarizability: 41.895714 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -4.03
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7