N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase ID: 545151
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C/C=C/c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C24H28N4O2/c1-30-22-13-5-2-9-19(22)10-7-15-28-14-6-8-18(17-28)16-25-24(29)23-20-11-3-4-12-21(20)26-27-23/h2-5,7,9-13,18H,6,8,14-17H2,1H3,(H,25,29)(H,26,27)/b10-7+
• InChIKey: NGSVQXLDIUZZGZ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methyl)-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.231265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94808924
• LogD (pH = 7.4): 2.7154047
• Log P: 3.2347488
• Molar Refractivity: 121.2409 cm^3
• Polarizability: 46.826904 Å^3
• Polar Surface Area: 70.25 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: 4.18
• LOG S: -5.66
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6