5-amino-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 713378
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(cc([nH]n1)N)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1n[nH]c(c1)N)C
• InChI: InChI=1S/C20H29N5O2/c1-24(20(26)17-12-19(21)23-22-17)13-15-6-5-10-25(14-15)11-9-16-7-3-4-8-18(16)27-2/h3-4,7-8,12,15H,5-6,9-11,13-14H2,1-2H3,(H3,21,22,23)
• InChIKey: NIJPHNOZGSXRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5244176
• LogD (pH = 7.4): 0.12451768
• Log P: 1.4956388
• Molar Refractivity: 108.2 cm^3
• Polarizability: 40.524555 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.52
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 7