N-[3-(1H-indazol-1-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 821985
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H28N4O/c1-22-12-4-6-16(15-22)9-10-19(24)20-11-5-13-23-18-8-3-2-7-17(18)14-21-23/h2-3,7-8,14,16H,4-6,9-13,15H2,1H3,(H,20,24)
• InChIKey: AZBCVBCRPYUXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-3-(1-methyl-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.044395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5441382
• LogD (pH = 7.4): 0.00493902
• Log P: 1.699556
• Molar Refractivity: 108.3735 cm^3
• Polarizability: 38.766914 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7